Permalink
Join GitHub today
GitHub is home to over 40 million developers working together to host and review code, manage projects, and build software together.
Sign up
Find file
Copy path
UALIB_ChemStructures/StructureData/rdkit_processed_sdf/r_sdf_PubChem_submitted/2001_Lee_K_UA.1305068_substances_rdkit2019092.sdf
Find file
Copy path
Fetching contributors…
Cannot retrieve contributors at this time
RDKit 2D | |
34 36 0 0 0 0 0 0 0 0999 V2000 | |
-0.2225 7.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6860 6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7849 5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.9541 7.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.4905 6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.4942 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.9615 5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.0307 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.0344 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.5709 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.4526 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.5709 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.1443 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.1443 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.0709 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.8209 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.8209 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.3209 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.0709 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.8209 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 1 0 | |
3 4 2 0 | |
3 5 1 0 | |
5 6 1 0 | |
7 6 1 1 | |
7 8 1 0 | |
8 9 1 0 | |
9 10 1 6 | |
10 11 2 0 | |
9 12 1 0 | |
12 13 1 6 | |
12 14 1 0 | |
14 15 2 0 | |
14 16 1 0 | |
16 17 1 6 | |
18 19 1 0 | |
19 20 1 0 | |
20 21 2 0 | |
20 22 1 0 | |
22 23 1 0 | |
24 23 1 6 | |
24 25 1 0 | |
25 26 1 0 | |
26 27 1 1 | |
27 28 2 0 | |
26 29 1 0 | |
29 30 1 1 | |
29 31 1 0 | |
31 32 2 0 | |
31 33 1 0 | |
33 34 1 1 | |
11 7 1 0 | |
28 24 1 0 | |
16 7 1 0 | |
33 24 1 0 | |
M END | |
> <DATASOURCE_REGID> (1) | |
UALIB-1033 | |
> <SMILES_RDKIT_2019.09.2> (1) | |
COC(=O)CC[C@@]12C=C[C@@H](O1)[C@H](C)C(=O)[C@@H]2C.COC(=O)CC[C@]12C=C[C@H](O1)[C@@H](C)C(=O)[C@H]2C | |
> <INCHI_1.05_RDKIT_2019.09.2> (1) | |
InChI=1S/2C13H18O4/c2*1-8-10-4-6-13(17-10,9(2)12(8)15)7-5-11(14)16-3/h2*4,6,8-10H,5,7H2,1-3H3/t2*8-,9-,10+,13+/m10/s1 | |
> <SUBSTANCE_SYNONYM> (1) | |
(±)-1S,2S,4R,5S-2,4-Dimethyl-1-(3-oxo-3-methoxypropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one | |
> <SUBSTANCE_COMMENT> (1) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (1) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
44 46 0 0 0 0 0 0 0 0999 V2000 | |
2.6443 2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6860 -6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.8943 -1.2135 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
6.1933 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.5953 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.6443 -2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.3453 -3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.9433 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.3943 -3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.6199 2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.8699 1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3699 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.2516 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3699 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.8334 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.8298 -3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.2933 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.2896 -6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.9433 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.9433 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.8699 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.6199 -2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.6199 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13.1199 0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
13.8699 -1.2135 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
15.1690 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.5709 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
14.6199 -2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13.3209 -3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
15.9190 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
15.3699 -3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2 1 1 6 | |
2 3 1 0 | |
3 4 1 0 | |
4 5 1 0 | |
5 6 1 1 | |
6 7 1 0 | |
7 8 1 0 | |
8 9 1 0 | |
5 10 1 0 | |
10 11 2 0 | |
5 12 1 0 | |
12 13 1 6 | |
12 14 1 0 | |
14 15 1 6 | |
15 16 1 0 | |
16 17 1 0 | |
16 18 1 0 | |
16 19 1 0 | |
19 20 1 0 | |
19 21 1 0 | |
19 22 1 0 | |
24 23 1 1 | |
24 25 1 0 | |
25 26 1 0 | |
26 27 1 0 | |
27 28 1 6 | |
28 29 1 0 | |
29 30 1 0 | |
30 31 1 0 | |
27 32 1 0 | |
32 33 2 0 | |
27 34 1 0 | |
34 35 1 1 | |
34 36 1 0 | |
36 37 1 1 | |
37 38 1 0 | |
38 39 1 0 | |
38 40 1 0 | |
38 41 1 0 | |
41 42 1 0 | |
41 43 1 0 | |
41 44 1 0 | |
14 2 1 0 | |
36 24 1 0 | |
3 11 1 6 | |
25 33 1 1 | |
M END | |
> <DATASOURCE_REGID> (2) | |
UALIB-1034 | |
> <SMILES_RDKIT_2019.09.2> (2) | |
C[C@@H]1[C@@H]2C=C[C@@](CCCO)(O2)[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C.C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@]2(CCCO)C=C[C@H]1O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (2) | |
InChI=1S/2C18H34O3Si/c2*1-13-15-9-11-18(20-15,10-8-12-19)14(2)16(13)21-22(6,7)17(3,4)5/h2*9,11,13-16,19H,8,10,12H2,1-7H3/t2*13-,14-,15+,16-,18-/m10/s1 | |
> <SUBSTANCE_SYNONYM> (2) | |
(±)-1R,2R,3R,4R,5S-3-tert-Butyldimethylsiloxy-2,4-dimethyl-1-(3-hydroxypropyl)-8-oxabicyclo[3.2.1]oct-6-ene | |
> <SUBSTANCE_COMMENT> (2) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (2) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
46 48 0 0 0 0 0 0 0 0999 V2000 | |
2.6443 2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6860 -6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.1533 -5.9843 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.8943 -1.2135 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
6.1933 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.5953 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.6443 -2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.3453 -3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.9433 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.3943 -3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 12.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 11.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 11.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 9.9797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 8.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 7.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 6.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 4.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6860 3.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.1533 3.9955 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 9.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 10.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 8.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 7.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 10.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 10.0652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.8943 8.7662 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
6.1933 9.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.5953 8.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.6443 7.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.3453 6.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.9433 8.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.3943 6.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2 1 1 6 | |
2 3 1 0 | |
3 4 1 0 | |
4 5 1 0 | |
5 6 1 1 | |
6 7 1 0 | |
7 8 1 0 | |
8 9 2 0 | |
9 10 1 0 | |
5 11 1 0 | |
11 12 2 0 | |
5 13 1 0 | |
13 14 1 6 | |
13 15 1 0 | |
15 16 1 6 | |
16 17 1 0 | |
17 18 1 0 | |
17 19 1 0 | |
17 20 1 0 | |
20 21 1 0 | |
20 22 1 0 | |
20 23 1 0 | |
25 24 1 1 | |
25 26 1 0 | |
26 27 1 0 | |
27 28 1 0 | |
28 29 1 6 | |
29 30 1 0 | |
30 31 1 0 | |
31 32 2 0 | |
32 33 1 0 | |
28 34 1 0 | |
34 35 2 0 | |
28 36 1 0 | |
36 37 1 1 | |
36 38 1 0 | |
38 39 1 1 | |
39 40 1 0 | |
40 41 1 0 | |
40 42 1 0 | |
40 43 1 0 | |
43 44 1 0 | |
43 45 1 0 | |
43 46 1 0 | |
15 2 1 0 | |
38 25 1 0 | |
3 12 1 6 | |
26 35 1 1 | |
M END | |
> <DATASOURCE_REGID> (3) | |
UALIB-1035 | |
> <SMILES_RDKIT_2019.09.2> (3) | |
C[C@@H]1[C@@H]2C=C[C@@](CC/C=C\I)(O2)[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C.C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@]2(CC/C=C\I)C=C[C@H]1O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (3) | |
InChI=1S/2C19H33IO2Si/c2*1-14-16-10-12-19(21-16,11-8-9-13-20)15(2)17(14)22-23(6,7)18(3,4)5/h2*9-10,12-17H,8,11H2,1-7H3/b2*13-9-/t2*14-,15-,16+,17-,19-/m10/s1 | |
> <SUBSTANCE_SYNONYM> (3) | |
(±)-1R,2R,3R,4R,5S-3-tert-Butyldimethylsiloxy-2,4-dimethyl-1-(4-iodobut-3Z-enyl)-8-oxabicyclo[3.2.1]oct-6-ene | |
> <SUBSTANCE_COMMENT> (3) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (3) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
44 48 0 0 0 0 0 0 0 0999 V2000 | |
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.2294 -1.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.3442 -0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.5413 -3.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.9679 -3.5307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.2798 -4.9979 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
5.7470 -4.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.8125 -5.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.5916 -6.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.1244 -6.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.0588 -6.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.9035 -7.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.4266 -4.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7385 -5.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.8088 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.3453 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.5588 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.7724 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3088 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.0588 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3088 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.8088 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.0588 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.7883 -1.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.9030 -0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.1001 -3.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.5267 -3.5307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.8386 -4.9979 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
14.3058 -4.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.3714 -5.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13.1505 -6.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.6832 -6.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
14.6177 -6.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13.4623 -7.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.9854 -4.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.2973 -5.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 1 | |
3 2 1 6 | |
3 4 1 0 | |
4 5 1 0 | |
5 6 1 1 | |
6 7 1 0 | |
7 8 1 0 | |
8 9 2 0 | |
5 10 1 0 | |
10 11 1 6 | |
10 12 1 0 | |
12 13 1 6 | |
13 14 1 0 | |
14 15 1 0 | |
14 16 1 0 | |
14 17 1 0 | |
17 18 1 0 | |
17 19 1 0 | |
17 20 1 0 | |
12 21 1 0 | |
21 22 1 6 | |
23 24 1 6 | |
25 24 1 1 | |
25 26 1 0 | |
26 27 1 0 | |
27 28 1 6 | |
28 29 1 0 | |
29 30 1 0 | |
30 31 2 0 | |
27 32 1 0 | |
32 33 1 1 | |
32 34 1 0 | |
34 35 1 1 | |
35 36 1 0 | |
36 37 1 0 | |
36 38 1 0 | |
36 39 1 0 | |
39 40 1 0 | |
39 41 1 0 | |
39 42 1 0 | |
34 43 1 0 | |
43 44 1 1 | |
5 1 1 0 | |
27 23 1 0 | |
9 1 1 0 | |
31 23 1 0 | |
21 3 1 0 | |
43 25 1 0 | |
M END | |
> <DATASOURCE_REGID> (4) | |
UALIB-1036 | |
> <SMILES_RDKIT_2019.09.2> (4) | |
C[C@@H]1[C@@H]2C[C@H]3C=CCC[C@]3(O2)[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C.C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@]23CCC=C[C@H]2C[C@H]1O3 | |
> <INCHI_1.05_RDKIT_2019.09.2> (4) | |
InChI=1S/2C19H34O2Si/c2*1-13-16-12-15-10-8-9-11-19(15,20-16)14(2)17(13)21-22(6,7)18(3,4)5/h2*8,10,13-17H,9,11-12H2,1-7H3/t2*13-,14-,15-,16+,17-,19+/m10/s1 | |
> <SUBSTANCE_SYNONYM> (4) | |
(±)-1R,6S,8S,9R,10R,11R-10-tert-Butyldimethylsiloxy-9,11-dimethyl-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-ene | |
> <SUBSTANCE_COMMENT> (4) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (4) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
20 20 0 0 0 0 0 0 0 0999 V2000 | |
7.2760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.7760 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.0260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.7760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.5260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.2458 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.6161 -1.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-4.8297 -1.9033 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-5.7113 -0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.9480 -3.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-6.0432 -2.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-5.1615 -3.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-6.9249 -1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-7.2567 -3.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 1 0 | |
3 4 2 0 | |
3 5 1 0 | |
5 6 1 0 | |
6 7 1 0 | |
7 8 2 0 | |
8 9 1 0 | |
9 10 2 0 | |
10 11 1 0 | |
11 12 1 0 | |
12 13 1 0 | |
13 14 1 0 | |
13 15 1 0 | |
13 16 1 0 | |
16 17 1 0 | |
16 18 1 0 | |
16 19 1 0 | |
10 20 1 0 | |
20 7 1 0 | |
M END | |
> <DATASOURCE_REGID> (5) | |
UALIB-1037 | |
> <SMILES_RDKIT_2019.09.2> (5) | |
COC(=O)CCC1=CC=C(CO[Si](C)(C)C(C)(C)C)O1 | |
> <INCHI_1.05_RDKIT_2019.09.2> (5) | |
InChI=1S/C15H26O4Si/c1-15(2,3)20(5,6)18-11-13-8-7-12(19-13)9-10-14(16)17-4/h7-8H,9-11H2,1-6H3 | |
> <SUBSTANCE_SYNONYM> (5) | |
2-tert-Butyldimethylsiloxymethyl-5-(3-oxo-3-methoxypropyl)-furan | |
> <SUBSTANCE_COMMENT> (5) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (5) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
48 50 0 0 0 0 0 0 0 0999 V2000 | |
-0.2225 -7.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6860 -6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7849 -5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.2078 6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.0307 -7.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.5672 -6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.5709 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.0381 -5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.1074 -3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.1111 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.6475 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.1475 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.8975 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.3975 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.1475 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.6475 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.1111 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.1074 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.5709 5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
5.1443 5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.9975 4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.0344 6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.4610 6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.6078 7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.4979 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.5292 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2209 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2209 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 1 0 | |
3 4 2 0 | |
3 5 1 0 | |
5 6 1 0 | |
7 6 1 6 | |
7 8 1 0 | |
8 9 1 0 | |
9 10 2 0 | |
9 11 1 0 | |
11 12 1 0 | |
12 13 1 6 | |
13 14 1 0 | |
14 15 1 0 | |
15 16 1 0 | |
15 17 1 0 | |
15 18 1 0 | |
18 19 1 0 | |
18 20 1 0 | |
18 21 1 0 | |
12 22 1 0 | |
12 23 1 0 | |
23 24 2 0 | |
25 26 1 0 | |
26 27 1 0 | |
27 28 2 0 | |
27 29 1 0 | |
29 30 1 0 | |
31 30 1 1 | |
31 32 1 0 | |
32 33 1 0 | |
33 34 2 0 | |
33 35 1 0 | |
35 36 1 0 | |
36 37 1 1 | |
37 38 1 0 | |
38 39 1 0 | |
39 40 1 0 | |
39 41 1 0 | |
39 42 1 0 | |
42 43 1 0 | |
42 44 1 0 | |
42 45 1 0 | |
36 46 1 0 | |
36 47 1 0 | |
47 48 2 0 | |
22 7 1 0 | |
46 31 1 0 | |
24 7 1 0 | |
48 31 1 0 | |
M END | |
> <DATASOURCE_REGID> (6) | |
UALIB-1038 | |
> <SMILES_RDKIT_2019.09.2> (6) | |
COC(=O)CC[C@@]12C=C[C@@](CO[Si](C)(C)C(C)(C)C)(CC(=O)C1)O2.COC(=O)CC[C@]12C=C[C@](CO[Si](C)(C)C(C)(C)C)(CC(=O)C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (6) | |
InChI=1S/2C18H30O5Si/c2*1-16(2,3)24(5,6)22-13-18-10-9-17(23-18,11-14(19)12-18)8-7-15(20)21-4/h2*9-10H,7-8,11-13H2,1-6H3/t2*17-,18+/m10/s1 | |
> <SUBSTANCE_SYNONYM> (6) | |
(±)-1-tert-Butyldimethylsiloxymethyl-5-(3-oxo-3-methoxypropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one | |
> <SUBSTANCE_COMMENT> (6) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (6) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
44 46 0 0 0 0 0 0 0 0999 V2000 | |
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6860 6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.4610 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.0344 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.6078 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.4979 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.5709 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
5.1443 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.9975 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.1074 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.1111 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.6475 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.1475 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.8975 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.3975 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.1475 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.6475 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.1111 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.1074 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.5709 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.5672 6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.5292 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2209 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2209 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 1 0 | |
2 4 1 0 | |
2 5 1 0 | |
5 6 1 0 | |
5 7 1 0 | |
5 8 1 0 | |
8 9 1 0 | |
10 9 1 6 | |
10 11 1 0 | |
11 12 1 0 | |
12 13 1 1 | |
12 14 1 0 | |
14 15 1 0 | |
15 16 1 6 | |
16 17 1 0 | |
17 18 1 0 | |
18 19 1 0 | |
15 20 1 0 | |
15 21 1 0 | |
21 22 2 0 | |
23 24 1 0 | |
24 25 1 0 | |
24 26 1 0 | |
24 27 1 0 | |
27 28 1 0 | |
27 29 1 0 | |
27 30 1 0 | |
30 31 1 0 | |
32 31 1 1 | |
32 33 1 0 | |
33 34 1 0 | |
34 35 1 6 | |
34 36 1 0 | |
36 37 1 0 | |
37 38 1 1 | |
38 39 1 0 | |
39 40 1 0 | |
40 41 1 0 | |
37 42 1 0 | |
37 43 1 0 | |
43 44 2 0 | |
20 10 1 0 | |
42 32 1 0 | |
22 10 1 0 | |
44 32 1 0 | |
M END | |
> <DATASOURCE_REGID> (7) | |
UALIB-1039 | |
> <SMILES_RDKIT_2019.09.2> (7) | |
CC(C)(C)[Si](C)(C)OC[C@@]12C=C[C@@](CCCO)(C[C@@H](O)C1)O2.CC(C)(C)[Si](C)(C)OC[C@]12C=C[C@](CCCO)(C[C@H](O)C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (7) | |
InChI=1S/2C17H32O4Si/c2*1-15(2,3)22(4,5)20-13-17-9-8-16(21-17,7-6-10-18)11-14(19)12-17/h2*8-9,14,18-19H,6-7,10-13H2,1-5H3/t2*14-,16+,17-/m10/s1 | |
> <SUBSTANCE_SYNONYM> (7) | |
(±)-1R,3S,5S-1-tert-Butyldimethylsiloxymethyl-5-(3-hydroxypropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol | |
> <SUBSTANCE_COMMENT> (7) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (7) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
62 66 0 0 0 0 0 0 0 0999 V2000 | |
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6860 6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.3943 -1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.1443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.8943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
15.9610 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
14.5344 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13.1078 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
14.9979 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
14.0709 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
12.6443 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
15.4975 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13.6074 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
14.6111 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
14.1475 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
15.6475 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
16.3975 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
15.6475 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
14.1475 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
14.6111 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13.6074 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
14.0709 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13.0672 6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
15.0292 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.7209 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.7209 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
17.8975 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
18.6475 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
20.1475 -1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
20.8975 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
22.3975 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
23.1475 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
24.6475 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
25.3975 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
24.6475 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
23.1475 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 1 0 | |
2 4 1 0 | |
2 5 1 0 | |
5 6 1 0 | |
5 7 1 0 | |
5 8 1 0 | |
8 9 1 0 | |
10 9 1 6 | |
10 11 1 0 | |
11 12 1 0 | |
12 13 1 0 | |
13 14 1 0 | |
14 15 1 6 | |
15 16 1 0 | |
16 17 1 0 | |
17 18 1 0 | |
14 19 1 0 | |
14 20 1 0 | |
20 21 2 0 | |
12 22 1 1 | |
22 23 1 0 | |
23 24 1 0 | |
24 25 1 0 | |
25 26 1 0 | |
26 27 2 0 | |
27 28 1 0 | |
28 29 2 0 | |
29 30 1 0 | |
30 31 2 0 | |
32 33 1 0 | |
33 34 1 0 | |
33 35 1 0 | |
33 36 1 0 | |
36 37 1 0 | |
36 38 1 0 | |
36 39 1 0 | |
39 40 1 0 | |
41 40 1 1 | |
41 42 1 0 | |
42 43 1 0 | |
43 44 1 0 | |
44 45 1 0 | |
45 46 1 1 | |
46 47 1 0 | |
47 48 1 0 | |
48 49 1 0 | |
45 50 1 0 | |
45 51 1 0 | |
51 52 2 0 | |
43 53 1 6 | |
53 54 1 0 | |
54 55 1 0 | |
55 56 1 0 | |
56 57 1 0 | |
57 58 2 0 | |
58 59 1 0 | |
59 60 2 0 | |
60 61 1 0 | |
61 62 2 0 | |
19 10 1 0 | |
31 26 1 0 | |
50 41 1 0 | |
62 57 1 0 | |
21 10 1 0 | |
52 41 1 0 | |
M END | |
> <DATASOURCE_REGID> (8) | |
UALIB-1040 | |
> <SMILES_RDKIT_2019.09.2> (8) | |
CC(C)(C)[Si](C)(C)OC[C@@]12C=C[C@@](CCCO)(C[C@@H](OCOCC3=CC=CC=C3)C1)O2.CC(C)(C)[Si](C)(C)OC[C@]12C=C[C@](CCCO)(C[C@H](OCOCC3=CC=CC=C3)C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (8) | |
InChI=1S/2C25H40O5Si/c2*1-23(2,3)31(4,5)29-19-25-14-13-24(30-25,12-9-15-26)16-22(17-25)28-20-27-18-21-10-7-6-8-11-21/h2*6-8,10-11,13-14,22,26H,9,12,15-20H2,1-5H3/t2*22-,24+,25-/m10/s1 | |
> <SUBSTANCE_SYNONYM> (8) | |
(±)-1R,3S,5S-3-Benzyloxymethoxy-1-tert-butyldimethylsiloxymethyl-5-(3-hydroxypropyl)-8-oxabicyclo[3.2.1]oct-6-ene | |
> <SUBSTANCE_COMMENT> (8) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (8) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
64 68 0 0 0 0 0 0 0 0999 V2000 | |
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6860 6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.1533 5.9843 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.3943 -1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.1443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.8943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
17.0053 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
15.5787 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
14.1522 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
16.0423 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
15.1152 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
13.6886 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
16.5418 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
14.6517 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
15.6554 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
15.1919 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
16.6919 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
17.4419 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
16.6919 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
15.1919 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
15.6554 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
14.6517 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
15.1152 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
14.1115 6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.6443 5.9843 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 | |
16.0735 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
13.7653 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13.7653 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
18.9419 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
19.6919 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
21.1919 -1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
21.9419 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
23.4419 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
24.1919 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
25.6919 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
26.4419 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
25.6919 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
24.1919 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 1 0 | |
2 4 1 0 | |
2 5 1 0 | |
5 6 1 0 | |
5 7 1 0 | |
5 8 1 0 | |
8 9 1 0 | |
10 9 1 6 | |
10 11 1 0 | |
11 12 1 0 | |
12 13 1 0 | |
13 14 1 0 | |
14 15 1 6 | |
15 16 1 0 | |
16 17 1 0 | |
17 18 2 0 | |
18 19 1 0 | |
14 20 1 0 | |
14 21 1 0 | |
21 22 2 0 | |
12 23 1 1 | |
23 24 1 0 | |
24 25 1 0 | |
25 26 1 0 | |
26 27 1 0 | |
27 28 2 0 | |
28 29 1 0 | |
29 30 2 0 | |
30 31 1 0 | |
31 32 2 0 | |
33 34 1 0 | |
34 35 1 0 | |
34 36 1 0 | |
34 37 1 0 | |
37 38 1 0 | |
37 39 1 0 | |
37 40 1 0 | |
40 41 1 0 | |
42 41 1 1 | |
42 43 1 0 | |
43 44 1 0 | |
44 45 1 0 | |
45 46 1 0 | |
46 47 1 1 | |
47 48 1 0 | |
48 49 1 0 | |
49 50 2 0 | |
50 51 1 0 | |
46 52 1 0 | |
46 53 1 0 | |
53 54 2 0 | |
44 55 1 6 | |
55 56 1 0 | |
56 57 1 0 | |
57 58 1 0 | |
58 59 1 0 | |
59 60 2 0 | |
60 61 1 0 | |
61 62 2 0 | |
62 63 1 0 | |
63 64 2 0 | |
20 10 1 0 | |
32 27 1 0 | |
52 42 1 0 | |
64 59 1 0 | |
22 10 1 0 | |
54 42 1 0 | |
M END | |
> <DATASOURCE_REGID> (9) | |
UALIB-1041 | |
> <SMILES_RDKIT_2019.09.2> (9) | |
CC(C)(C)[Si](C)(C)OC[C@@]12C=C[C@@](CC/C=C\I)(C[C@@H](OCOCC3=CC=CC=C3)C1)O2.CC(C)(C)[Si](C)(C)OC[C@]12C=C[C@](CC/C=C\I)(C[C@H](OCOCC3=CC=CC=C3)C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (9) | |
InChI=1S/2C26H39IO4Si/c2*1-24(2,3)32(4,5)30-20-26-15-14-25(31-26,13-9-10-16-27)17-23(18-26)29-21-28-19-22-11-7-6-8-12-22/h2*6-8,10-12,14-16,23H,9,13,17-21H2,1-5H3/b2*16-10-/t2*23-,25+,26-/m10/s1 | |
> <SUBSTANCE_SYNONYM> (9) | |
(±)-1R,3S,5S-3-Benzyloxymethoxy-tert-butyldimethylsiloxymethyl-5-(4-iodobut-3Z-enyl)-8-oxabicyclo[3.2.1]oct-6-ene | |
> <SUBSTANCE_COMMENT> (9) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (9) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
62 68 0 0 0 0 0 0 0 0999 V2000 | |
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-2.7990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.7990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.3737 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4885 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.1766 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.9150 -3.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.2269 -5.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.6535 -5.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.9654 -7.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.3919 -7.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.7038 -9.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.1304 -9.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.2451 -8.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.9332 -7.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.5067 -6.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 11.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2135 9.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 9.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 7.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 6.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 5.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-2.7990 5.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 5.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.7990 3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.3737 8.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4885 9.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.1766 10.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 11.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 12.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 13.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 13.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 12.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2135 9.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.9150 8.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.2269 7.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.6535 7.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.9654 5.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.3919 5.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.7038 3.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.1304 3.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.2451 4.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.9332 5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.5067 6.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 1 | |
2 3 1 0 | |
3 4 1 1 | |
4 5 1 0 | |
5 6 1 0 | |
6 7 1 0 | |
6 8 1 0 | |
6 9 1 0 | |
9 10 1 0 | |
9 11 1 0 | |
9 12 1 0 | |
3 13 1 0 | |
13 14 1 0 | |
14 15 1 0 | |
16 15 1 6 | |
16 17 1 0 | |
17 18 1 0 | |
18 19 1 0 | |
19 20 2 0 | |
16 21 1 0 | |
14 22 1 6 | |
22 23 1 0 | |
23 24 1 0 | |
24 25 1 0 | |
25 26 1 0 | |
26 27 2 0 | |
27 28 1 0 | |
28 29 2 0 | |
29 30 1 0 | |
30 31 2 0 | |
32 33 1 6 | |
33 34 1 0 | |
34 35 1 6 | |
35 36 1 0 | |
36 37 1 0 | |
37 38 1 0 | |
37 39 1 0 | |
37 40 1 0 | |
40 41 1 0 | |
40 42 1 0 | |
40 43 1 0 | |
34 44 1 0 | |
44 45 1 0 | |
45 46 1 0 | |
47 46 1 1 | |
47 48 1 0 | |
48 49 1 0 | |
49 50 1 0 | |
50 51 2 0 | |
47 52 1 0 | |
45 53 1 1 | |
53 54 1 0 | |
54 55 1 0 | |
55 56 1 0 | |
56 57 1 0 | |
57 58 2 0 | |
58 59 1 0 | |
59 60 2 0 | |
60 61 1 0 | |
61 62 2 0 | |
16 1 1 0 | |
31 26 1 0 | |
47 32 1 0 | |
62 57 1 0 | |
20 1 1 0 | |
51 32 1 0 | |
21 3 1 0 | |
52 34 1 0 | |
M END | |
> <DATASOURCE_REGID> (10) | |
UALIB-1042 | |
> <SMILES_RDKIT_2019.09.2> (10) | |
CC(C)(C)[Si](C)(C)OC[C@@]12C[C@@H](OCOCC3=CC=CC=C3)C[C@]3(CCC=C[C@@H]3C1)O2.CC(C)(C)[Si](C)(C)OC[C@]12C[C@H](OCOCC3=CC=CC=C3)C[C@@]3(CCC=C[C@H]3C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (10) | |
InChI=1S/2C26H40O4Si/c2*1-24(2,3)31(4,5)29-19-25-15-22-13-9-10-14-26(22,30-25)17-23(16-25)28-20-27-18-21-11-7-6-8-12-21/h2*6-9,11-13,22-23H,10,14-20H2,1-5H3/t2*22-,23-,25+,26+/m10/s1 | |
> <SUBSTANCE_SYNONYM> (10) | |
(±)-1S,6S,8S,10S-10-Benzyloxymethoxy-8-tert-Butyldimethylsiloxymethyl-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-ene | |
> <SUBSTANCE_COMMENT> (10) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (10) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
44 48 0 0 0 0 0 0 0 0999 V2000 | |
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-2.7990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.7990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.3737 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4885 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.9150 -3.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.1766 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.9641 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.5005 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.7141 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.7141 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.4150 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.4150 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
4.9150 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.9150 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.4150 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.9150 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.9150 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.4150 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.0878 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.2025 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.6291 -3.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.8907 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.4641 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.2141 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.4641 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.9641 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.2141 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.9276 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 1 | |
2 3 1 0 | |
3 4 1 1 | |
4 5 1 0 | |
5 6 1 0 | |
6 7 1 0 | |
6 8 1 0 | |
6 9 1 0 | |
9 10 1 0 | |
9 11 1 0 | |
9 12 1 0 | |
3 13 1 0 | |
13 14 1 0 | |
14 15 1 6 | |
14 16 1 0 | |
17 16 1 6 | |
17 18 1 0 | |
18 19 1 0 | |
19 20 1 0 | |
20 21 2 0 | |
17 22 1 0 | |
23 24 1 6 | |
24 25 1 0 | |
25 26 1 6 | |
26 27 1 0 | |
27 28 1 0 | |
28 29 1 0 | |
28 30 1 0 | |
28 31 1 0 | |
31 32 1 0 | |
31 33 1 0 | |
31 34 1 0 | |
25 35 1 0 | |
35 36 1 0 | |
36 37 1 1 | |
36 38 1 0 | |
39 38 1 1 | |
39 40 1 0 | |
40 41 1 0 | |
41 42 1 0 | |
42 43 2 0 | |
39 44 1 0 | |
17 1 1 0 | |
39 23 1 0 | |
21 1 1 0 | |
43 23 1 0 | |
22 3 1 0 | |
44 25 1 0 | |
M END | |
> <DATASOURCE_REGID> (11) | |
UALIB-1043 | |
> <SMILES_RDKIT_2019.09.2> (11) | |
CC(C)(C)[Si](C)(C)OC[C@@]12C[C@@H](O)C[C@]3(CCC=C[C@@H]3C1)O2.CC(C)(C)[Si](C)(C)OC[C@]12C[C@H](O)C[C@@]3(CCC=C[C@H]3C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (11) | |
InChI=1S/2C18H32O3Si/c2*1-16(2,3)22(4,5)20-13-17-10-14-8-6-7-9-18(14,21-17)12-15(19)11-17/h2*6,8,14-15,19H,7,9-13H2,1-5H3/t2*14-,15-,17+,18+/m10/s1 | |
> <SUBSTANCE_SYNONYM> (11) | |
(±)-1S,6S,8S,10S-8-tert-Butyldimethylsiloxymethyl-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-en-10-ol | |
> <SUBSTANCE_COMMENT> (11) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (11) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
44 48 0 0 0 0 0 0 0 0999 V2000 | |
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-2.7990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.7990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.3737 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4885 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.9150 -3.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.1766 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.9641 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.5005 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.7141 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.7141 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.4150 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.4150 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
4.9150 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.9150 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.4150 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.9150 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.9150 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.4150 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.0878 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.2025 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.6291 -3.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.8907 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.4641 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.2141 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.4641 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.9641 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.2141 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.9276 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 1 | |
2 3 1 0 | |
3 4 1 1 | |
4 5 1 0 | |
5 6 1 0 | |
6 7 1 0 | |
6 8 1 0 | |
6 9 1 0 | |
9 10 1 0 | |
9 11 1 0 | |
9 12 1 0 | |
3 13 1 0 | |
13 14 1 0 | |
14 15 2 0 | |
14 16 1 0 | |
17 16 1 6 | |
17 18 1 0 | |
18 19 1 0 | |
19 20 1 0 | |
20 21 2 0 | |
17 22 1 0 | |
23 24 1 6 | |
24 25 1 0 | |
25 26 1 6 | |
26 27 1 0 | |
27 28 1 0 | |
28 29 1 0 | |
28 30 1 0 | |
28 31 1 0 | |
31 32 1 0 | |
31 33 1 0 | |
31 34 1 0 | |
25 35 1 0 | |
35 36 1 0 | |
36 37 2 0 | |
36 38 1 0 | |
39 38 1 1 | |
39 40 1 0 | |
40 41 1 0 | |
41 42 1 0 | |
42 43 2 0 | |
39 44 1 0 | |
17 1 1 0 | |
39 23 1 0 | |
21 1 1 0 | |
43 23 1 0 | |
22 3 1 0 | |
44 25 1 0 | |
M END | |
> <DATASOURCE_REGID> (12) | |
UALIB-1044 | |
> <SMILES_RDKIT_2019.09.2> (12) | |
CC(C)(C)[Si](C)(C)OC[C@@]12CC(=O)C[C@]3(CCC=C[C@@H]3C1)O2.CC(C)(C)[Si](C)(C)OC[C@]12CC(=O)C[C@@]3(CCC=C[C@H]3C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (12) | |
InChI=1S/2C18H30O3Si/c2*1-16(2,3)22(4,5)20-13-17-10-14-8-6-7-9-18(14,21-17)12-15(19)11-17/h2*6,8,14H,7,9-13H2,1-5H3/t2*14-,17+,18+/m10/s1 | |
> <SUBSTANCE_SYNONYM> (12) | |
(±)-1S,6S,8S,10S-8-tert-Butyldimethylsiloxymethyl-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-en-10-one | |
> <SUBSTANCE_COMMENT> (12) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (12) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
50 54 0 0 0 0 0 0 0 0999 V2000 | |
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-2.7990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.7990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.3737 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4885 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.9150 -3.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.1766 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.2913 -0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.7179 -1.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.8326 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.8816 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.4181 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.6316 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.6316 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.3326 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.3326 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
6.8326 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.8326 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.3326 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.8326 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.8326 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.3326 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.0054 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.1201 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13.5467 -3.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.8082 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.9229 -0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
14.3495 -1.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
15.4642 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.3816 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.1316 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.3816 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.8816 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.1316 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.8452 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 1 | |
2 3 1 0 | |
3 4 1 1 | |
4 5 1 0 | |
5 6 1 0 | |
6 7 1 0 | |
6 8 1 0 | |
6 9 1 0 | |
9 10 1 0 | |
9 11 1 0 | |
9 12 1 0 | |
3 13 1 0 | |
13 14 1 0 | |
14 15 2 0 | |
14 16 1 0 | |
16 17 1 1 | |
17 18 1 0 | |
18 19 2 0 | |
16 20 1 0 | |
20 21 1 1 | |
21 22 1 0 | |
22 23 1 0 | |
23 24 2 0 | |
20 25 1 0 | |
26 27 1 6 | |
27 28 1 0 | |
28 29 1 6 | |
29 30 1 0 | |
30 31 1 0 | |
31 32 1 0 | |
31 33 1 0 | |
31 34 1 0 | |
34 35 1 0 | |
34 36 1 0 | |
34 37 1 0 | |
28 38 1 0 | |
38 39 1 0 | |
39 40 2 0 | |
39 41 1 0 | |
41 42 1 6 | |
42 43 1 0 | |
43 44 2 0 | |
41 45 1 0 | |
45 46 1 6 | |
46 47 1 0 | |
47 48 1 0 | |
48 49 2 0 | |
45 50 1 0 | |
20 1 1 0 | |
45 26 1 0 | |
24 1 1 0 | |
49 26 1 0 | |
25 3 1 0 | |
50 28 1 0 | |
M END | |
> <DATASOURCE_REGID> (13) | |
UALIB-1045 | |
> <SMILES_RDKIT_2019.09.2> (13) | |
C=CC[C@@H]1C(=O)C[C@@]2(CO[Si](C)(C)C(C)(C)C)C[C@@H]3C=CCC[C@@]13O2.C=CC[C@H]1C(=O)C[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H]3C=CCC[C@@]31O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (13) | |
InChI=1S/2C21H34O3Si/c2*1-7-10-17-18(22)14-20(15-23-25(5,6)19(2,3)4)13-16-11-8-9-12-21(16,17)24-20/h2*7-8,11,16-17H,1,9-10,12-15H2,2-6H3/t2*16-,17+,20+,21-/m10/s1 | |
> <SUBSTANCE_SYNONYM> (13) | |
(±)-1S,6S,8S,11R-8-tert-Butyldimethylsiloxymethyl-11-(2-propenyl)-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-en-10-one | |
> <SUBSTANCE_COMMENT> (13) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (13) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
50 54 0 0 0 0 0 0 0 0999 V2000 | |
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-2.7990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.7990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.3737 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4885 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.9150 -3.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.1766 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.2913 -0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.7179 -1.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.8326 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.8816 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.4181 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.6316 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.6316 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.3326 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.3326 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
6.8326 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.8326 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.3326 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.8326 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.8326 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.3326 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.0054 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.1201 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13.5467 -3.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.8082 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.9229 -0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
14.3495 -1.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
15.4642 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.3816 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.1316 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.3816 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.8816 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.1316 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.8452 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 1 | |
2 3 1 0 | |
3 4 1 1 | |
4 5 1 0 | |
5 6 1 0 | |
6 7 1 0 | |
6 8 1 0 | |
6 9 1 0 | |
9 10 1 0 | |
9 11 1 0 | |
9 12 1 0 | |
3 13 1 0 | |
13 14 1 0 | |
14 15 2 0 | |
14 16 1 0 | |
16 17 1 6 | |
17 18 1 0 | |
18 19 2 0 | |
16 20 1 0 | |
20 21 1 1 | |
21 22 1 0 | |
22 23 1 0 | |
23 24 2 0 | |
20 25 1 0 | |
26 27 1 6 | |
27 28 1 0 | |
28 29 1 6 | |
29 30 1 0 | |
30 31 1 0 | |
31 32 1 0 | |
31 33 1 0 | |
31 34 1 0 | |
34 35 1 0 | |
34 36 1 0 | |
34 37 1 0 | |
28 38 1 0 | |
38 39 1 0 | |
39 40 2 0 | |
39 41 1 0 | |
41 42 1 1 | |
42 43 1 0 | |
43 44 2 0 | |
41 45 1 0 | |
45 46 1 6 | |
46 47 1 0 | |
47 48 1 0 | |
48 49 2 0 | |
45 50 1 0 | |
20 1 1 0 | |
45 26 1 0 | |
24 1 1 0 | |
49 26 1 0 | |
25 3 1 0 | |
50 28 1 0 | |
M END | |
> <DATASOURCE_REGID> (14) | |
UALIB-1046 | |
> <SMILES_RDKIT_2019.09.2> (14) | |
C=CC[C@@H]1C(=O)C[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H]3C=CCC[C@@]31O2.C=CC[C@H]1C(=O)C[C@@]2(CO[Si](C)(C)C(C)(C)C)C[C@@H]3C=CCC[C@]31O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (14) | |
InChI=1S/2C21H34O3Si/c2*1-7-10-17-18(22)14-20(15-23-25(5,6)19(2,3)4)13-16-11-8-9-12-21(16,17)24-20/h2*7-8,11,16-17H,1,9-10,12-15H2,2-6H3/t2*16-,17-,20+,21-/m10/s1 | |
> <SUBSTANCE_SYNONYM> (14) | |
(±)-1R,6S,8S,11S-8-tert-Butyldimethylsiloxymethyl-11-(2-propenyl)-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-en-10-one | |
> <SUBSTANCE_COMMENT> (14) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (14) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
74 80 0 0 0 0 0 0 0 0999 V2000 | |
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-2.7990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.7990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.3737 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4885 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.2833 -4.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.7824 -4.4495 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
4.8348 -5.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.7301 -2.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.2815 -4.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.8792 -2.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2700 -2.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.6608 -1.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.8428 -2.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.2336 -1.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.4423 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.2603 0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.8695 -0.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.1766 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.2913 -0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.7179 -1.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.8326 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 11.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2135 9.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 9.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 7.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 6.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 5.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-2.7990 5.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 5.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.7990 3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.3737 8.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4885 9.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.2833 8.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.7824 8.2068 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
4.8348 6.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.7301 9.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.2815 8.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.8792 9.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2700 10.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.6608 11.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.8428 10.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.2336 10.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.4423 12.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.2603 13.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.8695 12.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.1766 10.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.2913 11.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.7179 11.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.8326 12.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 11.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 12.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 13.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 13.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 12.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2135 9.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 1 | |
2 3 1 0 | |
3 4 1 1 | |
4 5 1 0 | |
5 6 1 0 | |
6 7 1 0 | |
6 8 1 0 | |
6 9 1 0 | |
9 10 1 0 | |
9 11 1 0 | |
9 12 1 0 | |
3 13 1 0 | |
13 14 1 0 | |
14 15 1 0 | |
15 16 1 0 | |
16 17 1 0 | |
16 18 1 0 | |
16 19 1 0 | |
14 20 1 1 | |
20 21 3 0 | |
21 22 1 0 | |
22 23 2 0 | |
23 24 1 0 | |
24 25 2 0 | |
25 26 1 0 | |
26 27 2 0 | |
14 28 1 0 | |
28 29 1 6 | |
29 30 1 0 | |
30 31 2 0 | |
28 32 1 0 | |
32 33 1 1 | |
33 34 1 0 | |
34 35 1 0 | |
35 36 2 0 | |
32 37 1 0 | |
38 39 1 6 | |
39 40 1 0 | |
40 41 1 6 | |
41 42 1 0 | |
42 43 1 0 | |
43 44 1 0 | |
43 45 1 0 | |
43 46 1 0 | |
46 47 1 0 | |
46 48 1 0 | |
46 49 1 0 | |
40 50 1 0 | |
50 51 1 0 | |
51 52 1 0 | |
52 53 1 0 | |
53 54 1 0 | |
53 55 1 0 | |
53 56 1 0 | |
51 57 1 6 | |
57 58 3 0 | |
58 59 1 0 | |
59 60 2 0 | |
60 61 1 0 | |
61 62 2 0 | |
62 63 1 0 | |
63 64 2 0 | |
51 65 1 0 | |
65 66 1 1 | |
66 67 1 0 | |
67 68 2 0 | |
65 69 1 0 | |
69 70 1 6 | |
70 71 1 0 | |
71 72 1 0 | |
72 73 2 0 | |
69 74 1 0 | |
32 1 1 0 | |
69 38 1 0 | |
36 1 1 0 | |
73 38 1 0 | |
37 3 1 0 | |
74 40 1 0 | |
27 22 1 0 | |
64 59 1 0 | |
M END | |
> <DATASOURCE_REGID> (15) | |
UALIB-1047 | |
> <SMILES_RDKIT_2019.09.2> (15) | |
C=CC[C@@H]1[C@](C#CC2=CC=CC=C2)(O[Si](C)(C)C)C[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H]3C=CCC[C@@]31O2.C=CC[C@H]1[C@@](C#CC2=CC=CC=C2)(O[Si](C)(C)C)C[C@@]2(CO[Si](C)(C)C(C)(C)C)C[C@@H]3C=CCC[C@]31O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (15) | |
InChI=1S/2C32H48O3Si2/c2*1-10-16-28-31(35-36(5,6)7,22-20-26-17-12-11-13-18-26)24-30(25-33-37(8,9)29(2,3)4)23-27-19-14-15-21-32(27,28)34-30/h2*10-14,17-19,27-28H,1,15-16,21,23-25H2,2-9H3/t2*27-,28-,30+,31-,32-/m10/s1 | |
> <SUBSTANCE_SYNONYM> (15) | |
(±)-1R,6S,8S,10R,11S-8-tert-Butyldimethylsiloxymethyl-10-phenylethynyl-11-(2-propenyl)-10-trimethylsiloxy-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-ene | |
> <SUBSTANCE_COMMENT> (15) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (15) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
74 82 0 0 0 0 0 0 0 0999 V2000 | |
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-2.7990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.7990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.3737 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4885 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.9520 -4.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.9483 -5.7711 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
3.0630 -6.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8336 -4.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.9446 -6.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.9802 -3.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.7302 -4.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.9802 -5.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.7302 -7.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.9802 -8.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4802 -8.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7302 -7.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4802 -5.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.5903 -2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.0576 -1.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.4756 -1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.1766 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.1066 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.6431 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.8566 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.8566 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.5576 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.5576 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
7.0576 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.0576 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.5576 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.0576 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.0576 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.5576 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.2303 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.3451 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.8086 -4.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.8049 -5.7711 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
12.9196 -6.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.6902 -4.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.8012 -6.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13.8368 -3.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
14.5868 -4.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13.8368 -5.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
14.5868 -7.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13.8368 -8.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.3368 -8.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.5868 -7.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.3368 -5.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
14.4469 -2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
15.9142 -1.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13.3322 -1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.0332 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.6066 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.3566 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.6066 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.1066 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.3566 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.0701 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 1 | |
2 3 1 0 | |
3 4 1 1 | |
4 5 1 0 | |
5 6 1 0 | |
6 7 1 0 | |
6 8 1 0 | |
6 9 1 0 | |
9 10 1 0 | |
9 11 1 0 | |
9 12 1 0 | |
3 13 1 0 | |
13 14 1 0 | |
14 15 1 6 | |
15 16 1 0 | |
16 17 1 0 | |
16 18 1 0 | |
16 19 1 0 | |
14 20 1 0 | |
20 21 2 0 | |
21 22 1 0 | |
22 23 2 0 | |
23 24 1 0 | |
24 25 2 0 | |
25 26 1 0 | |
26 27 2 0 | |
20 28 1 0 | |
28 29 1 1 | |
28 30 1 0 | |
31 30 1 6 | |
31 32 1 0 | |
32 33 1 1 | |
33 34 1 0 | |
34 35 1 0 | |
35 36 2 0 | |
32 37 1 0 | |
38 39 1 6 | |
39 40 1 0 | |
40 41 1 6 | |
41 42 1 0 | |
42 43 1 0 | |
43 44 1 0 | |
43 45 1 0 | |
43 46 1 0 | |
46 47 1 0 | |
46 48 1 0 | |
46 49 1 0 | |
40 50 1 0 | |
50 51 1 0 | |
51 52 1 1 | |
52 53 1 0 | |
53 54 1 0 | |
53 55 1 0 | |
53 56 1 0 | |
51 57 1 0 | |
57 58 2 0 | |
58 59 1 0 | |
59 60 2 0 | |
60 61 1 0 | |
61 62 2 0 | |
62 63 1 0 | |
63 64 2 0 | |
57 65 1 0 | |
65 66 1 6 | |
65 67 1 0 | |
68 67 1 1 | |
68 69 1 0 | |
69 70 1 6 | |
70 71 1 0 | |
71 72 1 0 | |
72 73 2 0 | |
69 74 1 0 | |
32 1 1 0 | |
69 38 1 0 | |
36 1 1 0 | |
73 38 1 0 | |
37 3 1 0 | |
74 40 1 0 | |
31 14 1 0 | |
68 51 1 0 | |
27 22 1 0 | |
64 59 1 0 | |
M END | |
> <DATASOURCE_REGID> (16) | |
UALIB-1048 | |
> <SMILES_RDKIT_2019.09.2> (16) | |
C[C@@H]1C[C@@H]2[C@](O[Si](C)(C)C)(C[C@]3(CO[Si](C)(C)C(C)(C)C)C[C@H]4C=CCC[C@@]42O3)/C1=C\C1=CC=CC=C1.C[C@H]1C[C@H]2[C@@](O[Si](C)(C)C)(C[C@@]3(CO[Si](C)(C)C(C)(C)C)C[C@@H]4C=CCC[C@]42O3)/C1=C\C1=CC=CC=C1 | |
> <INCHI_1.05_RDKIT_2019.09.2> (16) | |
InChI=1S/2C32H50O3Si2/c2*1-24-19-28-31-18-14-13-17-26(31)21-30(34-31,23-33-37(8,9)29(2,3)4)22-32(28,35-36(5,6)7)27(24)20-25-15-11-10-12-16-25/h2*10-13,15-17,20,24,26,28H,14,18-19,21-23H2,1-9H3/b2*27-20-/t2*24-,26-,28+,30+,31-,32+/m10/s1 | |
> <SUBSTANCE_SYNONYM> (16) | |
(±)-1R,6S,8S,10R,12R,14S-8-tert-Butyldimethylsiloxymethyl-12-methyl-11-(Z-phenylmethenyl)-10-trimethylsiloxy-15-oxatetracyclo[6.6.1.0<1,6>.0<10,14>]pentadec-4-ene | |
> <SUBSTANCE_COMMENT> (16) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (16) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
60 68 0 0 0 0 0 0 0 0999 V2000 | |
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.3737 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4885 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.9520 -4.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.9483 -5.7711 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
3.0630 -6.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8336 -4.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.9446 -6.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.9802 -3.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.7302 -4.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.9802 -5.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.7302 -7.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.9802 -8.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4802 -8.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7302 -7.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4802 -5.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.5903 -2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.0576 -1.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.4756 -1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.1766 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.8076 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.3440 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.5576 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.5576 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.2585 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.9313 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.0460 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.5095 -4.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.5058 -5.7711 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
11.6206 -6.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3911 -4.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.5021 -6.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.5378 -3.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13.2878 -4.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.5378 -5.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13.2878 -7.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.5378 -8.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.0378 -8.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.2878 -7.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.0378 -5.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13.1479 -2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
14.6151 -1.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.0332 -1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.7341 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3076 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.0576 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3076 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.8076 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.0576 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.7711 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 1 | |
2 3 1 0 | |
3 4 1 1 | |
4 5 1 0 | |
3 6 1 0 | |
6 7 1 0 | |
7 8 1 6 | |
8 9 1 0 | |
9 10 1 0 | |
9 11 1 0 | |
9 12 1 0 | |
7 13 1 0 | |
13 14 2 0 | |
14 15 1 0 | |
15 16 2 0 | |
16 17 1 0 | |
17 18 2 0 | |
18 19 1 0 | |
19 20 2 0 | |
13 21 1 0 | |
21 22 1 1 | |
21 23 1 0 | |
24 23 1 6 | |
24 25 1 0 | |
25 26 1 1 | |
26 27 1 0 | |
27 28 1 0 | |
28 29 2 0 | |
25 30 1 0 | |
31 32 1 6 | |
32 33 1 0 | |
33 34 1 6 | |
34 35 1 0 | |
33 36 1 0 | |
36 37 1 0 | |
37 38 1 1 | |
38 39 1 0 | |
39 40 1 0 | |
39 41 1 0 | |
39 42 1 0 | |
37 43 1 0 | |
43 44 2 0 | |
44 45 1 0 | |
45 46 2 0 | |
46 47 1 0 | |
47 48 2 0 | |
48 49 1 0 | |
49 50 2 0 | |
43 51 1 0 | |
51 52 1 6 | |
51 53 1 0 | |
54 53 1 1 | |
54 55 1 0 | |
55 56 1 6 | |
56 57 1 0 | |
57 58 1 0 | |
58 59 2 0 | |
55 60 1 0 | |
25 1 1 0 | |
55 31 1 0 | |
29 1 1 0 | |
59 31 1 0 | |
30 3 1 0 | |
60 33 1 0 | |
24 7 1 0 | |
54 37 1 0 | |
20 15 1 0 | |
50 45 1 0 | |
M END | |
> <DATASOURCE_REGID> (17) | |
UALIB-1049 | |
> <SMILES_RDKIT_2019.09.2> (17) | |
C[C@@H]1C[C@@H]2[C@](O[Si](C)(C)C)(C[C@]3(CO)C[C@H]4C=CCC[C@@]42O3)/C1=C\C1=CC=CC=C1.C[C@H]1C[C@H]2[C@@](O[Si](C)(C)C)(C[C@@]3(CO)C[C@@H]4C=CCC[C@]42O3)/C1=C\C1=CC=CC=C1 | |
> <INCHI_1.05_RDKIT_2019.09.2> (17) | |
InChI=1S/2C26H36O3Si/c2*1-19-14-23-25-13-9-8-12-21(25)16-24(18-27,28-25)17-26(23,29-30(2,3)4)22(19)15-20-10-6-5-7-11-20/h2*5-8,10-12,15,19,21,23,27H,9,13-14,16-18H2,1-4H3/b2*22-15-/t2*19-,21-,23+,24+,25-,26+/m10/s1 | |
> <SUBSTANCE_SYNONYM> (17) | |
(±)-1R,6S,8S,10R,12R,14S-8-Hydroxymethyl-12-methyl-11-(Z-phenylmethenyl)-10-trimethylsiloxy-15-oxatetracyclo[6.6.1.0<1,6>.0<10,14>]pentadec-4-ene | |
> <SUBSTANCE_COMMENT> (17) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (17) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
60 68 0 0 0 0 0 0 0 0999 V2000 | |
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -5.8573 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.3737 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4885 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.9520 -4.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.9483 -5.7711 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
3.0630 -6.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8336 -4.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.9446 -6.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.9802 -3.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.7302 -4.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.9802 -5.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.7302 -7.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.9802 -8.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4802 -8.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7302 -7.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4802 -5.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.5903 -2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.0576 -1.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.4756 -1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.1766 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.8076 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.3440 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.5576 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.5576 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.2585 -5.8573 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.9313 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.0460 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.5095 -4.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.5058 -5.7711 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
11.6206 -6.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3911 -4.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.5021 -6.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.5378 -3.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13.2878 -4.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.5378 -5.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13.2878 -7.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.5378 -8.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.0378 -8.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.2878 -7.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.0378 -5.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13.1479 -2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
14.6151 -1.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.0332 -1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.7341 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3076 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.0576 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3076 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.8076 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.0576 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.7711 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 1 | |
2 3 1 0 | |
3 4 1 1 | |
4 5 1 0 | |
3 6 1 0 | |
6 7 1 0 | |
7 8 1 6 | |
8 9 1 0 | |
9 10 1 0 | |
9 11 1 0 | |
9 12 1 0 | |
7 13 1 0 | |
13 14 2 0 | |
14 15 1 0 | |
15 16 2 0 | |
16 17 1 0 | |
17 18 2 0 | |
18 19 1 0 | |
19 20 2 0 | |
13 21 1 0 | |
21 22 1 1 | |
21 23 1 0 | |
24 23 1 6 | |
24 25 1 0 | |
25 26 1 1 | |
26 27 1 0 | |
27 28 1 0 | |
28 29 2 0 | |
25 30 1 0 | |
31 32 1 6 | |
32 33 1 0 | |
33 34 1 6 | |
34 35 1 0 | |
33 36 1 0 | |
36 37 1 0 | |
37 38 1 1 | |
38 39 1 0 | |
39 40 1 0 | |
39 41 1 0 | |
39 42 1 0 | |
37 43 1 0 | |
43 44 2 0 | |
44 45 1 0 | |
45 46 2 0 | |
46 47 1 0 | |
47 48 2 0 | |
48 49 1 0 | |
49 50 2 0 | |
43 51 1 0 | |
51 52 1 6 | |
51 53 1 0 | |
54 53 1 1 | |
54 55 1 0 | |
55 56 1 6 | |
56 57 1 0 | |
57 58 1 0 | |
58 59 2 0 | |
55 60 1 0 | |
25 1 1 0 | |
55 31 1 0 | |
29 1 1 0 | |
59 31 1 0 | |
30 3 1 0 | |
60 33 1 0 | |
24 7 1 0 | |
54 37 1 0 | |
20 15 1 0 | |
50 45 1 0 | |
M END | |
> <DATASOURCE_REGID> (18) | |
UALIB-1050 | |
> <SMILES_RDKIT_2019.09.2> (18) | |
C[C@@H]1C[C@@H]2[C@](O[Si](C)(C)C)(C[C@]3(CI)C[C@H]4C=CCC[C@@]42O3)/C1=C\C1=CC=CC=C1.C[C@H]1C[C@H]2[C@@](O[Si](C)(C)C)(C[C@@]3(CI)C[C@@H]4C=CCC[C@]42O3)/C1=C\C1=CC=CC=C1 | |
> <INCHI_1.05_RDKIT_2019.09.2> (18) | |
InChI=1S/2C26H35IO2Si/c2*1-19-14-23-25-13-9-8-12-21(25)16-24(18-27,28-25)17-26(23,29-30(2,3)4)22(19)15-20-10-6-5-7-11-20/h2*5-8,10-12,15,19,21,23H,9,13-14,16-18H2,1-4H3/b2*22-15-/t2*19-,21-,23+,24+,25-,26+/m10/s1 | |
> <SUBSTANCE_SYNONYM> (18) | |
(±)-1R,6S,8S,10R,12R,14S-8-Iodomethyl-12-methyl-11-(Z-phenylmethenyl)-10-trimethylsiloxy-15-oxatetracyclo[6.6.1.0<1,6>.0<10,14>]pentadec-4-ene | |
> <SUBSTANCE_COMMENT> (18) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (18) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
58 64 0 0 0 0 0 0 0 0999 V2000 | |
-1.6852 -2.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.1792 -2.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.7687 -3.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-5.2311 -4.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.6391 -4.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.7736 -6.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5470 -7.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.6815 -8.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.4549 -9.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.9062 -8.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.0406 -7.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1860 -6.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.3515 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -4.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.3515 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.5242 -4.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.6852 -2.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.2458 -1.1869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2842 -5.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0472 -6.1236 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-0.6437 -7.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7382 -4.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5062 -6.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.0701 -2.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.5761 -2.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.9866 -3.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.5242 -4.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.1162 -4.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.9817 -6.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.2083 -7.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.0739 -8.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.3004 -9.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.6615 -8.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.7959 -7.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.5694 -6.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.4039 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.7553 -4.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.1068 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.2795 -4.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.4406 -2.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.5053 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.2553 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.5053 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.0053 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.2553 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.0053 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.5095 -1.1869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.4712 -5.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.8025 -6.1236 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
8.1116 -7.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.4935 -4.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.2616 -6.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 6 | |
2 3 1 0 | |
3 4 1 1 | |
3 5 1 0 | |
5 6 2 0 | |
6 7 1 0 | |
7 8 2 0 | |
8 9 1 0 | |
9 10 2 0 | |
10 11 1 0 | |
11 12 2 0 | |
5 13 1 0 | |
13 14 1 0 | |
14 15 1 0 | |
15 16 2 0 | |
15 17 1 0 | |
18 17 1 1 | |
18 19 1 0 | |
19 20 2 0 | |
20 21 1 0 | |
21 22 1 0 | |
22 23 1 0 | |
23 24 1 1 | |
13 25 1 6 | |
25 26 1 0 | |
26 27 1 0 | |
26 28 1 0 | |
26 29 1 0 | |
30 31 1 1 | |
31 32 1 0 | |
32 33 1 6 | |
32 34 1 0 | |
34 35 2 0 | |
35 36 1 0 | |
36 37 2 0 | |
37 38 1 0 | |
38 39 2 0 | |
39 40 1 0 | |
40 41 2 0 | |
34 42 1 0 | |
42 43 1 0 | |
43 44 1 0 | |
44 45 2 0 | |
44 46 1 0 | |
47 46 1 6 | |
47 48 1 0 | |
48 49 2 0 | |
49 50 1 0 | |
50 51 1 0 | |
51 52 1 0 | |
52 53 1 6 | |
42 54 1 1 | |
54 55 1 0 | |
55 56 1 0 | |
55 57 1 0 | |
55 58 1 0 | |
13 1 1 0 | |
23 18 1 0 | |
42 30 1 0 | |
52 47 1 0 | |
23 1 1 0 | |
52 30 1 0 | |
12 7 1 0 | |
41 36 1 0 | |
M END | |
> <DATASOURCE_REGID> (19) | |
UALIB-1051 | |
> <SMILES_RDKIT_2019.09.2> (19) | |
C=C1C[C@@H]2C=CCC[C@@]2(O)[C@H]2C[C@H](C)/C(=C/C3=CC=CC=C3)[C@]2(O[Si](C)(C)C)C1.C=C1C[C@H]2C=CCC[C@]2(O)[C@@H]2C[C@@H](C)/C(=C/C3=CC=CC=C3)[C@@]2(O[Si](C)(C)C)C1 | |
> <INCHI_1.05_RDKIT_2019.09.2> (19) | |
InChI=1S/2C26H36O2Si/c2*1-19-15-22-13-9-10-14-25(22,27)24-16-20(2)23(17-21-11-7-6-8-12-21)26(24,18-19)28-29(3,4)5/h2*6-9,11-13,17,20,22,24,27H,1,10,14-16,18H2,2-5H3/b2*23-17-/t2*20-,22-,24+,25-,26+/m10/s1 | |
> <SUBSTANCE_SYNONYM> (19) | |
(±)-1R,2S,4R,6R,10S-8-Methenyl-4-methyl-5-(Z-phenylmethenyl)-6-trimethysiloxytricyclo[8.4.0.0<2,6>]tetradec-11-en-1-ol | |
> <SUBSTANCE_COMMENT> (19) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (19) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
27 28 0 0 0 0 0 0 0 0999 V2000 | |
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.2078 6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 1 0 | |
2 4 1 0 | |
2 5 1 0 | |
5 6 1 0 | |
5 7 1 0 | |
5 8 1 0 | |
8 9 1 0 | |
10 9 1 6 | |
10 11 1 0 | |
11 12 1 0 | |
12 13 2 0 | |
12 14 1 0 | |
14 15 1 0 | |
15 16 1 6 | |
16 17 1 0 | |
17 18 1 0 | |
18 19 1 0 | |
18 20 1 0 | |
18 21 1 0 | |
21 22 1 0 | |
21 23 1 0 | |
21 24 1 0 | |
15 25 1 0 | |
15 26 1 0 | |
26 27 2 0 | |
25 10 1 0 | |
27 10 1 0 | |
M END | |
> <DATASOURCE_REGID> (20) | |
UALIB-1052 | |
> <SMILES_RDKIT_2019.09.2> (20) | |
CC(C)(C)[Si](C)(C)OC[C@@]12C=C[C@@](CO[Si](C)(C)C(C)(C)C)(CC(=O)C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (20) | |
InChI=1S/C21H40O4Si2/c1-18(2,3)26(7,8)23-15-20-11-12-21(25-20,14-17(22)13-20)16-24-27(9,10)19(4,5)6/h11-12H,13-16H2,1-10H3/t20-,21+ | |
> <SUBSTANCE_SYNONYM> (20) | |
1,5-bis(tert-Butyldimethylsiloxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one | |
> <SUBSTANCE_COMMENT> (20) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (20) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
19 20 0 0 0 0 0 0 0 0999 V2000 | |
-0.6860 -6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7849 -5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6860 6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7849 5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 2 0 | |
2 4 1 0 | |
4 5 1 0 | |
6 5 1 6 | |
6 7 1 0 | |
7 8 1 0 | |
8 9 2 0 | |
8 10 1 0 | |
10 11 1 0 | |
11 12 1 6 | |
12 13 1 0 | |
13 14 1 0 | |
14 15 1 0 | |
14 16 2 0 | |
11 17 1 0 | |
11 18 1 0 | |
18 19 2 0 | |
17 6 1 0 | |
19 6 1 0 | |
M END | |
> <DATASOURCE_REGID> (21) | |
UALIB-1053 | |
> <SMILES_RDKIT_2019.09.2> (21) | |
CC(=O)OC[C@@]12C=C[C@@](COC(C)=O)(CC(=O)C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (21) | |
InChI=1S/C13H16O6/c1-9(14)17-7-12-3-4-13(19-12,6-11(16)5-12)8-18-10(2)15/h3-4H,5-8H2,1-2H3/t12-,13+ | |
> <SUBSTANCE_SYNONYM> (21) | |
1,5-bis(acetoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one | |
> <SUBSTANCE_COMMENT> (21) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (21) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
16 17 0 0 0 0 0 0 0 0999 V2000 | |
-0.6860 -6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7849 -5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 2 0 | |
2 4 1 0 | |
4 5 1 0 | |
6 5 1 6 | |
6 7 1 0 | |
7 8 1 0 | |
8 9 2 0 | |
8 10 1 0 | |
10 11 1 0 | |
11 12 1 6 | |
12 13 1 0 | |
11 14 1 0 | |
11 15 1 0 | |
15 16 2 0 | |
14 6 1 0 | |
16 6 1 0 | |
M END | |
> <DATASOURCE_REGID> (22) | |
UALIB-1054 | |
> <SMILES_RDKIT_2019.09.2> (22) | |
CC(=O)OC[C@@]12C=C[C@@](CO)(CC(=O)C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (22) | |
InChI=1S/C11H14O5/c1-8(13)15-7-11-3-2-10(6-12,16-11)4-9(14)5-11/h2-3,12H,4-7H2,1H3/t10-,11+/m0/s1 | |
> <SUBSTANCE_SYNONYM> (22) | |
(-)-1S,5R-1-Acetoxymethyl-5-hydroxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one | |
> <SUBSTANCE_COMMENT> (22) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (22) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
23 24 0 0 0 0 0 0 0 0999 V2000 | |
-0.6860 -6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7849 -5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.2078 6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 2 0 | |
2 4 1 0 | |
4 5 1 0 | |
6 5 1 6 | |
6 7 1 0 | |
7 8 1 0 | |
8 9 2 0 | |
8 10 1 0 | |
10 11 1 0 | |
11 12 1 6 | |
12 13 1 0 | |
13 14 1 0 | |
14 15 1 0 | |
14 16 1 0 | |
14 17 1 0 | |
17 18 1 0 | |
17 19 1 0 | |
17 20 1 0 | |
11 21 1 0 | |
11 22 1 0 | |
22 23 2 0 | |
21 6 1 0 | |
23 6 1 0 | |
M END | |
> <DATASOURCE_REGID> (23) | |
UALIB-1055 | |
> <SMILES_RDKIT_2019.09.2> (23) | |
CC(=O)OC[C@@]12C=C[C@@](CO[Si](C)(C)C(C)(C)C)(CC(=O)C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (23) | |
InChI=1S/C17H28O5Si/c1-13(18)20-11-16-7-8-17(22-16,10-14(19)9-16)12-21-23(5,6)15(2,3)4/h7-8H,9-12H2,1-6H3/t16-,17+/m1/s1 | |
> <SUBSTANCE_SYNONYM> (23) | |
(-)-1R,5S-5-Acetoxymethyl-1-tert-butyldimethylsiloxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one | |
> <SUBSTANCE_COMMENT> (23) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (23) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
23 24 0 0 0 0 0 0 0 0999 V2000 | |
-0.6860 -6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7849 -5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.2078 6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 2 0 | |
2 4 1 0 | |
4 5 1 0 | |
6 5 1 6 | |
6 7 1 0 | |
7 8 1 0 | |
8 9 1 1 | |
8 10 1 0 | |
10 11 1 0 | |
11 12 1 6 | |
12 13 1 0 | |
13 14 1 0 | |
14 15 1 0 | |
14 16 1 0 | |
14 17 1 0 | |
17 18 1 0 | |
17 19 1 0 | |
17 20 1 0 | |
11 21 1 0 | |
11 22 1 0 | |
22 23 2 0 | |
21 6 1 0 | |
23 6 1 0 | |
M END | |
> <DATASOURCE_REGID> (24) | |
UALIB-1056 | |
> <SMILES_RDKIT_2019.09.2> (24) | |
CC(=O)OC[C@@]12C=C[C@@](CO[Si](C)(C)C(C)(C)C)(C[C@@H](O)C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (24) | |
InChI=1S/C17H30O5Si/c1-13(18)20-11-16-7-8-17(22-16,10-14(19)9-16)12-21-23(5,6)15(2,3)4/h7-8,14,19H,9-12H2,1-6H3/t14-,16+,17-/m0/s1 | |
> <SUBSTANCE_SYNONYM> (24) | |
(-)-1R,3S,5S-5-Acetoxymethyl-1-tert-butyldimethylsiloxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol | |
> <SUBSTANCE_COMMENT> (24) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (24) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
32 34 0 0 0 0 0 0 0 0999 V2000 | |
-0.6860 -6.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7849 -5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.2078 6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.3943 -1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.1443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.8943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 2 0 | |
2 4 1 0 | |
4 5 1 0 | |
6 5 1 6 | |
6 7 1 0 | |
7 8 1 0 | |
8 9 1 0 | |
9 10 1 0 | |
10 11 1 6 | |
11 12 1 0 | |
12 13 1 0 | |
13 14 1 0 | |
13 15 1 0 | |
13 16 1 0 | |
16 17 1 0 | |
16 18 1 0 | |
16 19 1 0 | |
10 20 1 0 | |
10 21 1 0 | |
21 22 2 0 | |
8 23 1 1 | |
23 24 1 0 | |
24 25 1 0 | |
25 26 1 0 | |
26 27 1 0 | |
27 28 2 0 | |
28 29 1 0 | |
29 30 2 0 | |
30 31 1 0 | |
31 32 2 0 | |
20 6 1 0 | |
32 27 1 0 | |
22 6 1 0 | |
M END | |
> <DATASOURCE_REGID> (25) | |
UALIB-1057 | |
> <SMILES_RDKIT_2019.09.2> (25) | |
CC(=O)OC[C@@]12C=C[C@@](CO[Si](C)(C)C(C)(C)C)(C[C@@H](OCOCC3=CC=CC=C3)C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (25) | |
InChI=1S/C25H38O6Si/c1-20(26)28-17-24-12-13-25(31-24,18-30-32(5,6)23(2,3)4)15-22(14-24)29-19-27-16-21-10-8-7-9-11-21/h7-13,22H,14-19H2,1-6H3/t22-,24+,25-/m0/s1 | |
> <SUBSTANCE_SYNONYM> (25) | |
(-)-1R,3S,5S-5-Acetoxymethyl-3-benzyloxymethoxy-1-tert-butyldimethylsiloxymethyl-8-oxabicyclo[3.2.1]oct-6-ene | |
> <SUBSTANCE_COMMENT> (25) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (25) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
29 31 0 0 0 0 0 0 0 0999 V2000 | |
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.3943 -1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.1443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.8943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 1 0 | |
2 4 1 0 | |
2 5 1 0 | |
5 6 1 0 | |
5 7 1 0 | |
5 8 1 0 | |
8 9 1 0 | |
10 9 1 1 | |
10 11 1 0 | |
11 12 1 0 | |
12 13 1 0 | |
13 14 1 0 | |
14 15 1 1 | |
15 16 1 0 | |
14 17 1 0 | |
14 18 1 0 | |
18 19 2 0 | |
12 20 1 6 | |
20 21 1 0 | |
21 22 1 0 | |
22 23 1 0 | |
23 24 1 0 | |
24 25 2 0 | |
25 26 1 0 | |
26 27 2 0 | |
27 28 1 0 | |
28 29 2 0 | |
17 10 1 0 | |
29 24 1 0 | |
19 10 1 0 | |
M END | |
> <DATASOURCE_REGID> (26) | |
UALIB-1058 | |
> <SMILES_RDKIT_2019.09.2> (26) | |
CC(C)(C)[Si](C)(C)OC[C@]12C=C[C@](CO)(C[C@H](OCOCC3=CC=CC=C3)C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (26) | |
InChI=1S/C23H36O5Si/c1-21(2,3)29(4,5)27-17-23-12-11-22(16-24,28-23)13-20(14-23)26-18-25-15-19-9-7-6-8-10-19/h6-12,20,24H,13-18H2,1-5H3/t20-,22+,23-/m0/s1 | |
> <SUBSTANCE_SYNONYM> (26) | |
(+)-1R,3S,5S-3-benzyloxymethoxy-1-tert-butyldimethylsiloxymethyl-5-hydroxymethyl-8-oxabicyclo[3.2.1]oct-6-ene | |
> <SUBSTANCE_COMMENT> (26) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (26) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
34 38 0 0 0 0 0 0 0 0999 V2000 | |
4.3038 -3.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 -2.5981 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.3971 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.3971 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.0981 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.7990 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0981 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.3971 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.3971 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0981 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.9918 -5.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.3037 -6.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.0046 -7.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.8899 -6.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4227 -6.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.9955 -4.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.4627 -4.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.4664 -3.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.0029 -2.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.5356 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.5320 -2.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 2 0 | |
2 3 1 0 | |
3 4 2 3 | |
4 5 1 0 | |
5 6 2 0 | |
6 7 1 0 | |
7 8 2 0 | |
8 9 1 0 | |
9 10 2 0 | |
4 11 1 0 | |
11 12 2 0 | |
12 13 1 0 | |
13 14 2 0 | |
14 15 1 0 | |
15 16 2 0 | |
4 17 1 0 | |
17 18 2 0 | |
18 19 1 0 | |
19 20 2 0 | |
20 21 1 0 | |
21 22 2 0 | |
2 23 1 0 | |
23 24 1 0 | |
24 25 1 0 | |
25 26 1 0 | |
26 27 1 0 | |
27 28 2 0 | |
24 29 1 6 | |
29 30 2 0 | |
30 31 1 0 | |
31 32 2 0 | |
32 33 1 0 | |
33 34 2 0 | |
10 5 1 0 | |
16 11 1 0 | |
22 17 1 0 | |
27 23 1 0 | |
34 29 1 0 | |
M END | |
> <DATASOURCE_REGID> (27) | |
UALIB-1059 | |
> <SMILES_RDKIT_2019.09.2> (27) | |
O=C(C=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)N1C(=O)OC[C@H]1C1=CC=CC=C1 | |
> <INCHI_1.05_RDKIT_2019.09.2> (27) | |
InChI=1S/C29H24NO3P/c31-28(30-27(21-33-29(30)32)23-13-5-1-6-14-23)22-34(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,22,27H,21H2/t27-/m0/s1 | |
> <SUBSTANCE_SYNONYM> (27) | |
(-)-Carbo(4R-phenyl-1,3-oxazolidin-2-on-3-yl)methylenetriphenylphosphorane | |
> <SUBSTANCE_COMMENT> (27) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (27) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
43 47 0 0 0 0 0 0 0 0999 V2000 | |
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7849 5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6860 6.2961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.1778 6.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.7879 7.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.6732 8.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.3742 7.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.9961 8.3735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.9278 4.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-4.4278 4.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-5.1778 3.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-4.4278 2.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.9278 2.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.1778 3.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.3943 -1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.1443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.8943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 1 0 | |
2 4 1 0 | |
2 5 1 0 | |
5 6 1 0 | |
5 7 1 0 | |
5 8 1 0 | |
8 9 1 0 | |
10 9 1 1 | |
10 11 1 0 | |
11 12 1 0 | |
12 13 1 0 | |
13 14 1 0 | |
14 15 1 0 | |
14 16 1 1 | |
16 17 2 0 | |
17 18 1 0 | |
18 19 2 0 | |
18 20 1 0 | |
20 21 1 0 | |
21 22 1 0 | |
22 23 1 0 | |
23 24 1 0 | |
24 25 2 0 | |
21 26 1 6 | |
26 27 2 0 | |
27 28 1 0 | |
28 29 2 0 | |
29 30 1 0 | |
30 31 2 0 | |
14 32 1 0 | |
32 33 2 0 | |
12 34 1 6 | |
34 35 1 0 | |
35 36 1 0 | |
36 37 1 0 | |
37 38 1 0 | |
38 39 2 0 | |
39 40 1 0 | |
40 41 2 0 | |
41 42 1 0 | |
42 43 2 0 | |
15 10 1 0 | |
24 20 1 0 | |
31 26 1 0 | |
43 38 1 0 | |
33 10 1 0 | |
M END | |
> <DATASOURCE_REGID> (28) | |
UALIB-1060 | |
> <SMILES_RDKIT_2019.09.2> (28) | |
CC(C)(C)[Si](C)(C)OC[C@]12C=C[C@](/C=C/C(=O)N3C(=O)OC[C@H]3C3=CC=CC=C3)(C[C@H](OCOCC3=CC=CC=C3)C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (28) | |
InChI=1S/C34H43NO7Si/c1-32(2,3)43(4,5)41-24-34-19-18-33(42-34,20-28(21-34)40-25-38-22-26-12-8-6-9-13-26)17-16-30(36)35-29(23-39-31(35)37)27-14-10-7-11-15-27/h6-19,28-29H,20-25H2,1-5H3/b17-16+/t28-,29-,33+,34-/m0/s1 | |
> <SUBSTANCE_SYNONYM> (28) | |
(-)-1R,3S,5S-3-benzyloxymethoxy-1-tert-butyldimethylsiloxymethyl-5-[3-oxo-3-(4R-phenyl-1,3-oxazolidin-2-on-3-yl)prop-1E-enyl]-8-oxabicyclo[3.2.1]oct-6-ene | |
> <SUBSTANCE_COMMENT> (28) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (28) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
44 48 0 0 0 0 0 0 0 0999 V2000 | |
2.3250 -2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7849 -5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6860 -6.2961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.1778 -6.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.7879 -7.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.6732 -8.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.3742 -7.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.9961 -8.3735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.9278 -4.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-4.4278 -4.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-5.1778 -3.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-4.4278 -2.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.9278 -2.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.1778 -3.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.2078 6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.3943 -1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.1443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.8943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2 1 1 6 | |
2 3 1 0 | |
3 4 1 0 | |
4 5 2 0 | |
4 6 1 0 | |
6 7 1 0 | |
7 8 1 0 | |
8 9 1 0 | |
9 10 1 0 | |
10 11 2 0 | |
7 12 1 1 | |
12 13 2 0 | |
13 14 1 0 | |
14 15 2 0 | |
15 16 1 0 | |
16 17 2 0 | |
2 18 1 0 | |
18 19 1 1 | |
19 20 1 0 | |
20 21 1 0 | |
21 22 1 0 | |
22 23 1 6 | |
23 24 1 0 | |
24 25 1 0 | |
25 26 1 0 | |
25 27 1 0 | |
25 28 1 0 | |
28 29 1 0 | |
28 30 1 0 | |
28 31 1 0 | |
22 32 1 0 | |
22 33 1 0 | |
33 34 2 0 | |
20 35 1 1 | |
35 36 1 0 | |
36 37 1 0 | |
37 38 1 0 | |
38 39 1 0 | |
39 40 2 0 | |
40 41 1 0 | |
41 42 2 0 | |
42 43 1 0 | |
43 44 2 0 | |
10 6 1 0 | |
17 12 1 0 | |
32 18 1 0 | |
44 39 1 0 | |
34 18 1 0 | |
M END | |
> <DATASOURCE_REGID> (29) | |
UALIB-1061 | |
> <SMILES_RDKIT_2019.09.2> (29) | |
C[C@H](CC(=O)N1C(=O)OC[C@H]1C1=CC=CC=C1)[C@@]12C=C[C@@](CO[Si](C)(C)C(C)(C)C)(C[C@@H](OCOCC3=CC=CC=C3)C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (29) | |
InChI=1S/C35H47NO7Si/c1-26(19-31(37)36-30(23-40-32(36)38)28-15-11-8-12-16-28)35-18-17-34(43-35,24-42-44(5,6)33(2,3)4)20-29(21-35)41-25-39-22-27-13-9-7-10-14-27/h7-18,26,29-30H,19-25H2,1-6H3/t26-,29-,30+,34+,35-/m1/s1 | |
> <SUBSTANCE_SYNONYM> (29) | |
(-)-1R,3S,5S-3-benzyloxymethoxy-1-tert-butyldimethylsiloxymethyl-5-[1R-methyl-3-oxo-3-(4R-phenyl-1,3-oxazolidin-2-on-3-yl)propanyl]-8-oxabicyclo[3.2.1]oct-6-ene | |
> <SUBSTANCE_COMMENT> (29) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (29) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
32 34 0 0 0 0 0 0 0 0999 V2000 | |
-0.1459 -3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.3250 -2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.7886 -4.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.2558 -4.6904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.2078 6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.3943 -1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.1443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.8943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2 1 1 1 | |
2 3 1 0 | |
3 4 1 0 | |
4 5 1 0 | |
2 6 1 0 | |
6 7 1 1 | |
7 8 1 0 | |
8 9 1 0 | |
9 10 1 0 | |
10 11 1 6 | |
11 12 1 0 | |
12 13 1 0 | |
13 14 1 0 | |
13 15 1 0 | |
13 16 1 0 | |
16 17 1 0 | |
16 18 1 0 | |
16 19 1 0 | |
10 20 1 0 | |
10 21 1 0 | |
21 22 2 0 | |
8 23 1 1 | |
23 24 1 0 | |
24 25 1 0 | |
25 26 1 0 | |
26 27 1 0 | |
27 28 2 0 | |
28 29 1 0 | |
29 30 2 0 | |
30 31 1 0 | |
31 32 2 0 | |
20 6 1 0 | |
32 27 1 0 | |
22 6 1 0 | |
M END | |
> <DATASOURCE_REGID> (30) | |
UALIB-1062 | |
> <SMILES_RDKIT_2019.09.2> (30) | |
C[C@H](CCO)[C@@]12C=C[C@@](CO[Si](C)(C)C(C)(C)C)(C[C@@H](OCOCC3=CC=CC=C3)C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (30) | |
InChI=1S/C26H42O5Si/c1-21(12-15-27)26-14-13-25(31-26,19-30-32(5,6)24(2,3)4)16-23(17-26)29-20-28-18-22-10-8-7-9-11-22/h7-11,13-14,21,23,27H,12,15-20H2,1-6H3/t21-,23-,25+,26-/m1/s1 | |
> <SUBSTANCE_SYNONYM> (30) | |
(+)-1R,3S,5S-3-benzyloxymethoxy-1-tert-butyldimethylsiloxymethyl-5-[1R-methyl-3-hydroxypropanyl]-8-oxabicyclo[3.2.1]oct-6-ene | |
> <SUBSTANCE_COMMENT> (30) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (30) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
33 35 0 0 0 0 0 0 0 0999 V2000 | |
-0.1459 -3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.3250 -2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.7886 -4.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.2558 -4.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2595 -3.5757 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.2078 6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.3943 -1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.1443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.8943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.3943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2 1 1 1 | |
2 3 1 0 | |
3 4 1 0 | |
4 5 2 0 | |
5 6 1 0 | |
2 7 1 0 | |
7 8 1 1 | |
8 9 1 0 | |
9 10 1 0 | |
10 11 1 0 | |
11 12 1 6 | |
12 13 1 0 | |
13 14 1 0 | |
14 15 1 0 | |
14 16 1 0 | |
14 17 1 0 | |
17 18 1 0 | |
17 19 1 0 | |
17 20 1 0 | |
11 21 1 0 | |
11 22 1 0 | |
22 23 2 0 | |
9 24 1 1 | |
24 25 1 0 | |
25 26 1 0 | |
26 27 1 0 | |
27 28 1 0 | |
28 29 2 0 | |
29 30 1 0 | |
30 31 2 0 | |
31 32 1 0 | |
32 33 2 0 | |
21 7 1 0 | |
33 28 1 0 | |
23 7 1 0 | |
M END | |
> <DATASOURCE_REGID> (31) | |
UALIB-1063 | |
> <SMILES_RDKIT_2019.09.2> (31) | |
C[C@H](C/C=C\I)[C@@]12C=C[C@@](CO[Si](C)(C)C(C)(C)C)(C[C@@H](OCOCC3=CC=CC=C3)C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (31) | |
InChI=1S/C27H41IO4Si/c1-22(11-10-16-28)27-15-14-26(32-27,20-31-33(5,6)25(2,3)4)17-24(18-27)30-21-29-19-23-12-8-7-9-13-23/h7-10,12-16,22,24H,11,17-21H2,1-6H3/b16-10-/t22-,24-,26+,27-/m1/s1 | |
> <SUBSTANCE_SYNONYM> (31) | |
(+)-1R,3S,5S-3-benzyloxymethoxy-1-tert-butyldimethylsiloxymethyl-5-[4-iodo-1R-methyl-but-3Z-enyl]-8-oxabicyclo[3.2.1]oct-6-ene | |
> <SUBSTANCE_COMMENT> (31) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (31) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
32 35 0 0 0 0 0 0 0 0999 V2000 | |
-1.8119 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.5128 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7500 -3.8971 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
5.0490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.2010 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.7990 -4.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.6147 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.3028 2.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-4.0413 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-4.3532 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.2385 -1.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 1 | |
2 3 1 0 | |
3 4 1 1 | |
4 5 1 0 | |
5 6 1 0 | |
6 7 1 0 | |
6 8 1 0 | |
6 9 1 0 | |
9 10 1 0 | |
9 11 1 0 | |
9 12 1 0 | |
3 13 1 0 | |
13 14 1 0 | |
14 15 1 0 | |
16 15 1 6 | |
16 17 1 0 | |
16 18 1 0 | |
18 19 1 1 | |
18 20 1 0 | |
20 21 1 0 | |
21 22 2 0 | |
14 23 1 6 | |
23 24 1 0 | |
24 25 1 0 | |
25 26 1 0 | |
26 27 1 0 | |
27 28 2 0 | |
28 29 1 0 | |
29 30 2 0 | |
30 31 1 0 | |
31 32 2 0 | |
16 1 1 0 | |
32 27 1 0 | |
22 1 1 0 | |
17 3 1 0 | |
M END | |
> <DATASOURCE_REGID> (32) | |
UALIB-1064 | |
> <SMILES_RDKIT_2019.09.2> (32) | |
C[C@@H]1CC=C[C@@H]2C[C@@]3(CO[Si](C)(C)C(C)(C)C)C[C@@H](OCOCC4=CC=CC=C4)C[C@]21O3 | |
> <INCHI_1.05_RDKIT_2019.09.2> (32) | |
InChI=1S/C27H42O4Si/c1-21-11-10-14-23-15-26(19-30-32(5,6)25(2,3)4)16-24(17-27(21,23)31-26)29-20-28-18-22-12-8-7-9-13-22/h7-10,12-14,21,23-24H,11,15-20H2,1-6H3/t21-,23-,24-,26+,27-/m1/s1 | |
> <SUBSTANCE_SYNONYM> (32) | |
(-)-1R,2R,6S,8S,10R-10-Benzyloxymethoxy-8-tert-butyldimethylsiloxymethyl-2-methyl-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-ene | |
> <SUBSTANCE_COMMENT> (32) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (32) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
23 25 0 0 0 0 0 0 0 0999 V2000 | |
-1.8119 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.5128 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7500 -3.8971 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
5.0490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.2010 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.7990 -4.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.6147 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.3028 2.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-4.0413 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-4.3532 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.2385 -1.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 1 | |
2 3 1 0 | |
3 4 1 1 | |
4 5 1 0 | |
5 6 1 0 | |
6 7 1 0 | |
6 8 1 0 | |
6 9 1 0 | |
9 10 1 0 | |
9 11 1 0 | |
9 12 1 0 | |
3 13 1 0 | |
13 14 1 0 | |
14 15 1 6 | |
14 16 1 0 | |
17 16 1 6 | |
17 18 1 0 | |
17 19 1 0 | |
19 20 1 1 | |
19 21 1 0 | |
21 22 1 0 | |
22 23 2 0 | |
17 1 1 0 | |
23 1 1 0 | |
18 3 1 0 | |
M END | |
> <DATASOURCE_REGID> (33) | |
UALIB-1065 | |
> <SMILES_RDKIT_2019.09.2> (33) | |
C[C@@H]1CC=C[C@@H]2C[C@@]3(CO[Si](C)(C)C(C)(C)C)C[C@@H](O)C[C@]21O3 | |
> <INCHI_1.05_RDKIT_2019.09.2> (33) | |
InChI=1S/C19H34O3Si/c1-14-8-7-9-15-10-18(11-16(20)12-19(14,15)22-18)13-21-23(5,6)17(2,3)4/h7,9,14-16,20H,8,10-13H2,1-6H3/t14-,15-,16-,18+,19-/m1/s1 | |
> <SUBSTANCE_SYNONYM> (33) | |
(-)-1R,2R,6S,8S,10R-8-tert-butyldimethylsiloxymethyl-2-methyl-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-en-10-ol | |
> <SUBSTANCE_COMMENT> (33) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (33) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
23 25 0 0 0 0 0 0 0 0999 V2000 | |
-1.8119 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.5128 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7500 -3.8971 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
5.0490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.2010 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.7990 -4.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.6147 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.3028 2.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-4.0413 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-4.3532 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.2385 -1.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 1 | |
2 3 1 0 | |
3 4 1 1 | |
4 5 1 0 | |
5 6 1 0 | |
6 7 1 0 | |
6 8 1 0 | |
6 9 1 0 | |
9 10 1 0 | |
9 11 1 0 | |
9 12 1 0 | |
3 13 1 0 | |
13 14 1 0 | |
14 15 2 0 | |
14 16 1 0 | |
17 16 1 6 | |
17 18 1 0 | |
17 19 1 0 | |
19 20 1 1 | |
19 21 1 0 | |
21 22 1 0 | |
22 23 2 0 | |
17 1 1 0 | |
23 1 1 0 | |
18 3 1 0 | |
M END | |
> <DATASOURCE_REGID> (34) | |
UALIB-1066 | |
> <SMILES_RDKIT_2019.09.2> (34) | |
C[C@@H]1CC=C[C@@H]2C[C@@]3(CO[Si](C)(C)C(C)(C)C)CC(=O)C[C@]21O3 | |
> <INCHI_1.05_RDKIT_2019.09.2> (34) | |
InChI=1S/C19H32O3Si/c1-14-8-7-9-15-10-18(11-16(20)12-19(14,15)22-18)13-21-23(5,6)17(2,3)4/h7,9,14-15H,8,10-13H2,1-6H3/t14-,15-,18+,19-/m1/s1 | |
> <SUBSTANCE_SYNONYM> (34) | |
(-)-1R,2R,6S,8S-8-tert-butyldimethylsiloxymethyl-2-methyl-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-en-10-one | |
> <SUBSTANCE_COMMENT> (34) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (34) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
30 32 0 0 0 0 0 0 0 0999 V2000 | |
-0.3647 -2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.6638 -1.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-5.2500 1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-5.2500 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-5.2500 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-6.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-6.7500 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-6.7500 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.0000 2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
3.0000 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.0000 1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.5000 1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.5000 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.1766 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.2913 -0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4885 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.3737 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.0528 -3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 6 | |
2 3 1 0 | |
3 4 1 6 | |
4 5 1 0 | |
5 6 1 0 | |
6 7 1 0 | |
6 8 1 0 | |
6 9 1 0 | |
9 10 1 0 | |
9 11 1 0 | |
9 12 1 0 | |
3 13 1 0 | |
13 14 1 0 | |
14 15 1 1 | |
15 16 1 0 | |
16 17 1 0 | |
17 18 1 0 | |
18 19 1 0 | |
18 20 1 0 | |
18 21 1 0 | |
21 22 1 0 | |
21 23 1 0 | |
21 24 1 0 | |
16 25 2 0 | |
14 26 1 0 | |
26 27 1 6 | |
26 28 1 0 | |
28 29 1 0 | |
29 30 2 0 | |
14 1 1 0 | |
30 1 1 0 | |
25 3 1 0 | |
M END | |
> <DATASOURCE_REGID> (35) | |
UALIB-1067 | |
> <SMILES_RDKIT_2019.09.2> (35) | |
C[C@@H]1CC=C[C@@H]2C[C@@]3(CO[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C[C@]21O3 | |
> <INCHI_1.05_RDKIT_2019.09.2> (35) | |
InChI=1S/C25H46O3Si2/c1-19-13-12-14-20-15-24(18-26-29(8,9)22(2,3)4)16-21(17-25(19,20)28-24)27-30(10,11)23(5,6)7/h12,14,16,19-20H,13,15,17-18H2,1-11H3/t19-,20-,24+,25-/m1/s1 | |
> <SUBSTANCE_SYNONYM> (35) | |
(-)-1R,2R,6S,8S-10-tert-butyldimethylsiloxy-8-tert-butyldimethylsiloxymethyl-2-methyl-12-oxatricyclo[6.3.1.0<1,6>]dodec-4,9-diene | |
> <SUBSTANCE_COMMENT> (35) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (35) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
30 32 0 0 0 0 0 0 0 0999 V2000 | |
-1.8119 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.5128 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7500 -3.8971 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
5.0490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.2010 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.7990 -4.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.0000 2.5981 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
3.0000 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.0000 1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.5000 1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.5000 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.6147 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.3028 2.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-4.0413 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-4.3532 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.2385 -1.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 1 | |
2 3 1 0 | |
3 4 1 1 | |
4 5 1 0 | |
5 6 1 0 | |
6 7 1 0 | |
6 8 1 0 | |
6 9 1 0 | |
9 10 1 0 | |
9 11 1 0 | |
9 12 1 0 | |
3 13 1 0 | |
13 14 1 0 | |
14 15 1 0 | |
15 16 1 0 | |
16 17 1 0 | |
16 18 1 0 | |
16 19 1 0 | |
19 20 1 0 | |
19 21 1 0 | |
19 22 1 0 | |
14 23 2 0 | |
24 23 1 6 | |
24 25 1 0 | |
24 26 1 0 | |
26 27 1 1 | |
26 28 1 0 | |
28 29 1 0 | |
29 30 2 0 | |
24 1 1 0 | |
30 1 1 0 | |
25 3 1 0 | |
M END | |
> <DATASOURCE_REGID> (36) | |
UALIB-1068 | |
> <SMILES_RDKIT_2019.09.2> (36) | |
C[C@@H]1CC=C[C@@H]2C[C@@]3(CO[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)=C[C@]21O3 | |
> <INCHI_1.05_RDKIT_2019.09.2> (36) | |
InChI=1S/C25H46O3Si2/c1-19-13-12-14-20-15-24(18-26-29(8,9)22(2,3)4)16-21(17-25(19,20)28-24)27-30(10,11)23(5,6)7/h12,14,17,19-20H,13,15-16,18H2,1-11H3/t19-,20-,24+,25-/m1/s1 | |
> <SUBSTANCE_SYNONYM> (36) | |
(-)-1R,2R,6S,8S-10-tert-butyldimethylsiloxy-8-tert-butyldimethylsiloxymethyl-2-methyl-12-oxatricyclo[6.3.1.0<1,6>]dodec-4,10-diene | |
> <SUBSTANCE_COMMENT> (36) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (36) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
24 26 0 0 0 0 0 0 0 0999 V2000 | |
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-2.7990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.7990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.3737 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4885 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.9150 -3.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.1766 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.2913 -0.7589 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 1 | |
2 3 1 0 | |
3 4 1 1 | |
4 5 1 0 | |
5 6 1 0 | |
6 7 1 0 | |
6 8 1 0 | |
6 9 1 0 | |
9 10 1 0 | |
9 11 1 0 | |
9 12 1 0 | |
3 13 1 0 | |
13 14 1 0 | |
14 15 2 0 | |
14 16 1 0 | |
16 17 1 6 | |
16 18 1 0 | |
18 19 1 1 | |
18 20 1 0 | |
20 21 1 1 | |
20 22 1 0 | |
22 23 1 0 | |
23 24 2 0 | |
18 1 1 0 | |
24 1 1 0 | |
19 3 1 0 | |
M END | |
> <DATASOURCE_REGID> (37) | |
UALIB-1069 | |
> <SMILES_RDKIT_2019.09.2> (37) | |
C[C@@H]1CC=C[C@@H]2C[C@@]3(CO[Si](C)(C)C(C)(C)C)CC(=O)[C@@H](I)[C@]21O3 | |
> <INCHI_1.05_RDKIT_2019.09.2> (37) | |
InChI=1S/C19H31IO3Si/c1-13-8-7-9-14-10-18(12-22-24(5,6)17(2,3)4)11-15(21)16(20)19(13,14)23-18/h7,9,13-14,16H,8,10-12H2,1-6H3/t13-,14-,16-,18+,19-/m1/s1 | |
> <SUBSTANCE_SYNONYM> (37) | |
(-)-1R,2R,6S,8S,11S-8-tert-butyldimethylsiloxymethyl-11-iodo-2-methyl-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-en-10-one | |
> <SUBSTANCE_COMMENT> (37) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (37) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
26 28 0 0 0 0 0 0 0 0999 V2000 | |
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-2.7990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.7990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.3737 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4885 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.9150 -3.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.1766 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.2913 -0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.7179 -1.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.8326 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 1 | |
2 3 1 0 | |
3 4 1 1 | |
4 5 1 0 | |
5 6 1 0 | |
6 7 1 0 | |
6 8 1 0 | |
6 9 1 0 | |
9 10 1 0 | |
9 11 1 0 | |
9 12 1 0 | |
3 13 1 0 | |
13 14 1 0 | |
14 15 2 0 | |
14 16 1 0 | |
16 17 1 6 | |
17 18 1 0 | |
18 19 2 0 | |
16 20 1 0 | |
20 21 1 1 | |
20 22 1 0 | |
22 23 1 1 | |
22 24 1 0 | |
24 25 1 0 | |
25 26 2 0 | |
20 1 1 0 | |
26 1 1 0 | |
21 3 1 0 | |
M END | |
> <DATASOURCE_REGID> (38) | |
UALIB-1070 | |
> <SMILES_RDKIT_2019.09.2> (38) | |
C=CC[C@@H]1C(=O)C[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H]3C=CC[C@@H](C)[C@@]31O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (38) | |
InChI=1S/C22H36O3Si/c1-8-10-18-19(23)14-21(15-24-26(6,7)20(3,4)5)13-17-12-9-11-16(2)22(17,18)25-21/h8-9,12,16-18H,1,10-11,13-15H2,2-7H3/t16-,17-,18-,21+,22-/m1/s1 | |
> <SUBSTANCE_SYNONYM> (38) | |
(-)-1R,2R,6S,8S,11S-8-tert-butyldimethylsiloxymethyl-2-methyl-11-(2-propenyl)-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-en-10-one | |
> <SUBSTANCE_COMMENT> (38) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (38) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
20 21 0 0 0 0 0 0 0 0999 V2000 | |
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 1 0 | |
2 4 1 0 | |
2 5 1 0 | |
5 6 1 0 | |
5 7 1 0 | |
5 8 1 0 | |
8 9 1 0 | |
10 9 1 1 | |
10 11 1 0 | |
11 12 1 0 | |
12 13 2 0 | |
12 14 1 0 | |
14 15 1 0 | |
15 16 1 1 | |
16 17 1 0 | |
15 18 1 0 | |
15 19 1 0 | |
19 20 2 0 | |
18 10 1 0 | |
20 10 1 0 | |
M END | |
> <DATASOURCE_REGID> (39) | |
UALIB-1071 | |
> <SMILES_RDKIT_2019.09.2> (39) | |
CC(C)(C)[Si](C)(C)OC[C@]12C=C[C@](CO)(CC(=O)C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (39) | |
InChI=1S/C15H26O4Si/c1-13(2,3)20(4,5)18-11-15-7-6-14(10-16,19-15)8-12(17)9-15/h6-7,16H,8-11H2,1-5H3/t14-,15+/m1/s1 | |
> <SUBSTANCE_SYNONYM> (39) | |
(+)-1R,5S-1-tert-Butyldimethylsiloxymethyl-5-hydroxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one | |
> <SUBSTANCE_COMMENT> (39) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (39) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
29 31 0 0 0 0 0 0 0 0999 V2000 | |
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6860 6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.2225 7.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2262 8.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7627 10.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.7664 11.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.2336 11.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.6971 9.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.6934 8.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 1 0 | |
2 4 1 0 | |
2 5 1 0 | |
5 6 1 0 | |
5 7 1 0 | |
5 8 1 0 | |
8 9 1 0 | |
10 9 1 1 | |
10 11 1 0 | |
11 12 1 0 | |
12 13 2 0 | |
12 14 1 0 | |
14 15 1 0 | |
15 16 1 1 | |
16 17 1 0 | |
17 18 1 0 | |
18 19 1 0 | |
19 20 1 0 | |
20 21 1 0 | |
21 22 2 0 | |
22 23 1 0 | |
23 24 2 0 | |
24 25 1 0 | |
25 26 2 0 | |
15 27 1 0 | |
15 28 1 0 | |
28 29 2 0 | |
27 10 1 0 | |
29 10 1 0 | |
26 21 1 0 | |
M END | |
> <DATASOURCE_REGID> (40) | |
UALIB-1072 | |
> <SMILES_RDKIT_2019.09.2> (40) | |
CC(C)(C)[Si](C)(C)OC[C@]12C=C[C@](COCOCC3=CC=CC=C3)(CC(=O)C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (40) | |
InChI=1S/C23H34O5Si/c1-21(2,3)29(4,5)27-17-23-12-11-22(28-23,13-20(24)14-23)16-26-18-25-15-19-9-7-6-8-10-19/h6-12H,13-18H2,1-5H3/t22-,23+/m1/s1 | |
> <SUBSTANCE_SYNONYM> (40) | |
(-)-1R,5S-5-benzyloxymethoxymethyl-1-tert-butyldimethylsiloxymethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one | |
> <SUBSTANCE_COMMENT> (40) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (40) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
30 32 0 0 0 0 0 0 0 0999 V2000 | |
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6860 6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.2225 7.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2262 8.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7627 10.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.7664 11.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.2336 11.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.6971 9.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.6934 8.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 1 0 | |
2 4 1 0 | |
2 5 1 0 | |
5 6 1 0 | |
5 7 1 0 | |
5 8 1 0 | |
8 9 1 0 | |
10 9 1 1 | |
10 11 1 0 | |
11 12 1 0 | |
12 13 2 0 | |
12 14 1 0 | |
14 15 2 0 | |
14 16 1 0 | |
16 17 1 1 | |
17 18 1 0 | |
18 19 1 0 | |
19 20 1 0 | |
20 21 1 0 | |
21 22 1 0 | |
22 23 2 0 | |
23 24 1 0 | |
24 25 2 0 | |
25 26 1 0 | |
26 27 2 0 | |
16 28 1 0 | |
16 29 1 0 | |
29 30 2 0 | |
28 10 1 0 | |
30 10 1 0 | |
27 22 1 0 | |
M END | |
> <DATASOURCE_REGID> (41) | |
UALIB-1073 | |
> <SMILES_RDKIT_2019.09.2> (41) | |
C=C1C(=O)C[C@]2(CO[Si](C)(C)C(C)(C)C)C=C[C@@]1(COCOCC1=CC=CC=C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (41) | |
InChI=1S/C24H34O5Si/c1-19-21(25)14-23(16-28-30(5,6)22(2,3)4)12-13-24(19,29-23)17-27-18-26-15-20-10-8-7-9-11-20/h7-13H,1,14-18H2,2-6H3/t23-,24-/m0/s1 | |
> <SUBSTANCE_SYNONYM> (41) | |
(+)-1R,5S-5-benzyloxymethoxymethyl-1-tert-butyldimethylsiloxymethyl-4-methenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one | |
> <SUBSTANCE_COMMENT> (41) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (41) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
32 34 0 0 0 0 0 0 0 0999 V2000 | |
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.8943 3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6860 6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.2225 7.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2262 8.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7627 10.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.7664 11.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.2336 11.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.6971 9.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.6934 8.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 1 0 | |
2 4 1 0 | |
2 5 1 0 | |
5 6 1 0 | |
5 7 1 0 | |
5 8 1 0 | |
8 9 1 0 | |
10 9 1 1 | |
10 11 1 0 | |
11 12 1 0 | |
12 13 2 0 | |
12 14 1 0 | |
14 15 1 6 | |
15 16 1 0 | |
16 17 2 0 | |
14 18 1 0 | |
18 19 1 1 | |
19 20 1 0 | |
20 21 1 0 | |
21 22 1 0 | |
22 23 1 0 | |
23 24 1 0 | |
24 25 2 0 | |
25 26 1 0 | |
26 27 2 0 | |
27 28 1 0 | |
28 29 2 0 | |
18 30 1 0 | |
18 31 1 0 | |
31 32 2 0 | |
30 10 1 0 | |
32 10 1 0 | |
29 24 1 0 | |
M END | |
> <DATASOURCE_REGID> (42) | |
UALIB-1074 | |
> <SMILES_RDKIT_2019.09.2> (42) | |
C=CC[C@@H]1C(=O)C[C@]2(CO[Si](C)(C)C(C)(C)C)C=C[C@@]1(COCOCC1=CC=CC=C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (42) | |
InChI=1S/C26H38O5Si/c1-7-11-22-23(27)16-25(18-30-32(5,6)24(2,3)4)14-15-26(22,31-25)19-29-20-28-17-21-12-9-8-10-13-21/h7-10,12-15,22H,1,11,16-20H2,2-6H3/t22-,25+,26+/m1/s1 | |
> <SUBSTANCE_SYNONYM> (42) | |
(+)-1R,4S,5S-5-benzyloxymethoxymethyl-1-tert-butyldimethylsiloxymethyl-4-(prop-2-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one | |
> <SUBSTANCE_COMMENT> (42) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (42) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
30 32 0 0 0 0 0 0 0 0999 V2000 | |
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 2.5126 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6860 6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.2225 7.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2262 8.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7627 10.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.7664 11.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.2336 11.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.6971 9.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.6934 8.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 1 0 | |
2 4 1 0 | |
2 5 1 0 | |
5 6 1 0 | |
5 7 1 0 | |
5 8 1 0 | |
8 9 1 0 | |
10 9 1 1 | |
10 11 1 0 | |
11 12 1 0 | |
12 13 2 0 | |
12 14 1 0 | |
14 15 1 1 | |
14 16 1 0 | |
16 17 1 1 | |
17 18 1 0 | |
18 19 1 0 | |
19 20 1 0 | |
20 21 1 0 | |
21 22 1 0 | |
22 23 2 0 | |
23 24 1 0 | |
24 25 2 0 | |
25 26 1 0 | |
26 27 2 0 | |
16 28 1 0 | |
16 29 1 0 | |
29 30 2 0 | |
28 10 1 0 | |
30 10 1 0 | |
27 22 1 0 | |
M END | |
> <DATASOURCE_REGID> (43) | |
UALIB-1075 | |
> <SMILES_RDKIT_2019.09.2> (43) | |
CC(C)(C)[Si](C)(C)OC[C@@]12C=C[C@@](COCOCC3=CC=CC=C3)(O1)[C@@H](I)C(=O)C2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (43) | |
InChI=1S/C23H33IO5Si/c1-21(2,3)30(4,5)28-15-22-11-12-23(29-22,20(24)19(25)13-22)16-27-17-26-14-18-9-7-6-8-10-18/h6-12,20H,13-17H2,1-5H3/t20-,22-,23-/m0/s1 | |
> <SUBSTANCE_SYNONYM> (43) | |
(-)-1R,4R,5S-5-benzyloxymethoxymethyl-1-tert-butyldimethylsiloxymethyl-4-iodo-8-oxabicyclo[3.2.1]oct-6-en-3-one | |
> <SUBSTANCE_COMMENT> (43) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (43) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
32 34 0 0 0 0 0 0 0 0999 V2000 | |
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.8943 3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6860 6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.2225 7.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2262 8.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7627 10.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.7664 11.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.2336 11.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.6971 9.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.6934 8.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 1 0 | |
2 4 1 0 | |
2 5 1 0 | |
5 6 1 0 | |
5 7 1 0 | |
5 8 1 0 | |
8 9 1 0 | |
10 9 1 1 | |
10 11 1 0 | |
11 12 1 0 | |
12 13 2 0 | |
12 14 1 0 | |
14 15 1 1 | |
15 16 1 0 | |
16 17 2 0 | |
14 18 1 0 | |
18 19 1 1 | |
19 20 1 0 | |
20 21 1 0 | |
21 22 1 0 | |
22 23 1 0 | |
23 24 1 0 | |
24 25 2 0 | |
25 26 1 0 | |
26 27 2 0 | |
27 28 1 0 | |
28 29 2 0 | |
18 30 1 0 | |
18 31 1 0 | |
31 32 2 0 | |
30 10 1 0 | |
32 10 1 0 | |
29 24 1 0 | |
M END | |
> <DATASOURCE_REGID> (44) | |
UALIB-1076 | |
> <SMILES_RDKIT_2019.09.2> (44) | |
C=CC[C@H]1C(=O)C[C@]2(CO[Si](C)(C)C(C)(C)C)C=C[C@@]1(COCOCC1=CC=CC=C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (44) | |
InChI=1S/C26H38O5Si/c1-7-11-22-23(27)16-25(18-30-32(5,6)24(2,3)4)14-15-26(22,31-25)19-29-20-28-17-21-12-9-8-10-13-21/h7-10,12-15,22H,1,11,16-20H2,2-6H3/t22-,25-,26-/m0/s1 | |
> <SUBSTANCE_SYNONYM> (44) | |
(-)-1R,4R,5S-5-benzyloxymethoxymethyl-1-tert-butyldimethylsiloxymethyl-4-(prop-2-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one | |
> <SUBSTANCE_COMMENT> (44) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (44) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
44 47 0 0 0 0 0 0 0 0999 V2000 | |
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7934 -1.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2029 -0.5367 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
5.7159 -1.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.6899 0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.6124 -0.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7934 0.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.9424 1.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.0915 2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.5010 2.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.6501 3.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.3896 4.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.9801 5.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.8310 4.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.8943 3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6860 6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.2225 7.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2262 8.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7627 10.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.7664 11.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.2336 11.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.6971 9.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.6934 8.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 1 0 | |
2 4 1 0 | |
2 5 1 0 | |
5 6 1 0 | |
5 7 1 0 | |
5 8 1 0 | |
8 9 1 0 | |
10 9 1 1 | |
10 11 1 0 | |
11 12 1 0 | |
12 13 1 0 | |
13 14 1 0 | |
14 15 1 0 | |
14 16 1 0 | |
14 17 1 0 | |
12 18 1 1 | |
18 19 3 0 | |
19 20 1 0 | |
20 21 2 0 | |
21 22 1 0 | |
22 23 2 0 | |
23 24 1 0 | |
24 25 2 0 | |
12 26 1 0 | |
26 27 1 6 | |
27 28 1 0 | |
28 29 2 0 | |
26 30 1 0 | |
30 31 1 1 | |
31 32 1 0 | |
32 33 1 0 | |
33 34 1 0 | |
34 35 1 0 | |
35 36 1 0 | |
36 37 2 0 | |
37 38 1 0 | |
38 39 2 0 | |
39 40 1 0 | |
40 41 2 0 | |
30 42 1 0 | |
30 43 1 0 | |
43 44 2 0 | |
42 10 1 0 | |
44 10 1 0 | |
25 20 1 0 | |
41 36 1 0 | |
M END | |
> <DATASOURCE_REGID> (45) | |
UALIB-1077 | |
> <SMILES_RDKIT_2019.09.2> (45) | |
C=CC[C@@H]1[C@](C#CC2=CC=CC=C2)(O[Si](C)(C)C)C[C@]2(CO[Si](C)(C)C(C)(C)C)C=C[C@@]1(COCOCC1=CC=CC=C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (45) | |
InChI=1S/C37H52O5Si2/c1-10-17-33-36(42-43(5,6)7,23-22-31-18-13-11-14-19-31)27-35(28-40-44(8,9)34(2,3)4)24-25-37(33,41-35)29-39-30-38-26-32-20-15-12-16-21-32/h10-16,18-21,24-25,33H,1,17,26-30H2,2-9H3/t33-,35+,36-,37+/m1/s1 | |
> <SUBSTANCE_SYNONYM> (45) | |
(+)-1R,3R,4S,5S-5-benzyloxymethoxymethyl-1-tert-butyldimethylsiloxymethyl-3-phenylethynyl-4-(prop-2-enyl)-3-trimethylsiloxy-8-oxabicyclo[3.2.1]oct-6-ene | |
> <SUBSTANCE_COMMENT> (45) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (45) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
35 37 0 0 0 0 0 0 0 0999 V2000 | |
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7934 -1.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2029 -0.5367 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
5.7159 -1.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.6899 0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.6124 -0.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7934 0.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.9424 1.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.0915 2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.5010 2.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.6501 3.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.3896 4.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.9801 5.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.8310 4.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.8943 3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 1 0 | |
2 4 1 0 | |
2 5 1 0 | |
5 6 1 0 | |
5 7 1 0 | |
5 8 1 0 | |
8 9 1 0 | |
10 9 1 1 | |
10 11 1 0 | |
11 12 1 0 | |
12 13 1 0 | |
13 14 1 0 | |
14 15 1 0 | |
14 16 1 0 | |
14 17 1 0 | |
12 18 1 1 | |
18 19 3 0 | |
19 20 1 0 | |
20 21 2 0 | |
21 22 1 0 | |
22 23 2 0 | |
23 24 1 0 | |
24 25 2 0 | |
12 26 1 0 | |
26 27 1 6 | |
27 28 1 0 | |
28 29 2 0 | |
26 30 1 0 | |
30 31 1 1 | |
31 32 1 0 | |
30 33 1 0 | |
30 34 1 0 | |
34 35 2 0 | |
33 10 1 0 | |
35 10 1 0 | |
25 20 1 0 | |
M END | |
> <DATASOURCE_REGID> (46) | |
UALIB-1078 | |
> <SMILES_RDKIT_2019.09.2> (46) | |
C=CC[C@@H]1[C@](C#CC2=CC=CC=C2)(O[Si](C)(C)C)C[C@]2(CO[Si](C)(C)C(C)(C)C)C=C[C@@]1(CO)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (46) | |
InChI=1S/C29H44O4Si2/c1-10-14-25-28(33-34(5,6)7,18-17-24-15-12-11-13-16-24)21-27(19-20-29(25,22-30)32-27)23-31-35(8,9)26(2,3)4/h10-13,15-16,19-20,25,30H,1,14,21-23H2,2-9H3/t25-,27+,28-,29+/m1/s1 | |
> <SUBSTANCE_SYNONYM> (46) | |
(+)-1R,3R,4S,5S-1-tert-butyldimethylsiloxymethyl-5-hydroxymethyl-3-phenylethynyl-4-(prop-2-enyl)-3-trimethylsiloxy-8-oxabicyclo[3.2.1]oct-6-ene | |
> <SUBSTANCE_COMMENT> (46) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (46) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
49 53 0 0 0 0 0 0 0 0999 V2000 | |
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7934 -1.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2029 -0.5367 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
5.7159 -1.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.6899 0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.6124 -0.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7934 0.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.9424 1.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.0915 2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.5010 2.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.6501 3.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.3896 4.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.9801 5.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.8310 4.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.8943 3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7849 5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6860 6.2961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.1778 6.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.7879 7.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.6732 8.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.3742 7.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.9961 8.3735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.9278 4.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-4.4278 4.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-5.1778 3.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-4.4278 2.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.9278 2.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.1778 3.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 1 0 | |
2 4 1 0 | |
2 5 1 0 | |
5 6 1 0 | |
5 7 1 0 | |
5 8 1 0 | |
8 9 1 0 | |
10 9 1 1 | |
10 11 1 0 | |
11 12 1 0 | |
12 13 1 0 | |
13 14 1 0 | |
14 15 1 0 | |
14 16 1 0 | |
14 17 1 0 | |
12 18 1 1 | |
18 19 3 0 | |
19 20 1 0 | |
20 21 2 0 | |
21 22 1 0 | |
22 23 2 0 | |
23 24 1 0 | |
24 25 2 0 | |
12 26 1 0 | |
26 27 1 6 | |
27 28 1 0 | |
28 29 2 0 | |
26 30 1 0 | |
30 31 1 0 | |
30 32 1 1 | |
32 33 2 0 | |
33 34 1 0 | |
34 35 2 0 | |
34 36 1 0 | |
36 37 1 0 | |
37 38 1 0 | |
38 39 1 0 | |
39 40 1 0 | |
40 41 2 0 | |
37 42 1 6 | |
42 43 2 0 | |
43 44 1 0 | |
44 45 2 0 | |
45 46 1 0 | |
46 47 2 0 | |
30 48 1 0 | |
48 49 2 0 | |
31 10 1 0 | |
40 36 1 0 | |
47 42 1 0 | |
49 10 1 0 | |
25 20 1 0 | |
M END | |
> <DATASOURCE_REGID> (47) | |
UALIB-1079 | |
> <SMILES_RDKIT_2019.09.2> (47) | |
C=CC[C@H]1[C@@]2(/C=C/C(=O)N3C(=O)OC[C@H]3C3=CC=CC=C3)C=C[C@@](CO[Si](C)(C)C(C)(C)C)(C[C@@]1(C#CC1=CC=CC=C1)O[Si](C)(C)C)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (47) | |
InChI=1S/C40H51NO6Si2/c1-10-17-34-39(25-23-35(42)41-33(28-44-36(41)43)32-20-15-12-16-21-32)27-26-38(46-39,30-45-49(8,9)37(2,3)4)29-40(34,47-48(5,6)7)24-22-31-18-13-11-14-19-31/h10-16,18-21,23,25-27,33-34H,1,17,28-30H2,2-9H3/b25-23+/t33-,34-,38-,39+,40+/m0/s1 | |
> <SUBSTANCE_SYNONYM> (47) | |
(-)-1R,3R,4S,5S-1-tert-butyldimethylsiloxymethyl-5-[3-oxo-3-(4R-phenyl-1,3-oxazolidin-2-on-3-yl)prop-1E-enyl]-3-phenylethynyl-4-(prop-2-enyl)-3-trimethylsiloxy-8-oxabicyclo[3.2.1]oct-6-ene | |
> <SUBSTANCE_COMMENT> (47) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (47) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
50 54 0 0 0 0 0 0 0 0999 V2000 | |
2.2060 3.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7849 5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6860 6.2961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.3742 7.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.6732 8.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.7879 7.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.1778 6.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.9278 4.8403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.9961 8.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.1529 9.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.5233 10.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7368 9.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.5800 8.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.2097 7.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7934 -1.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2029 -0.5367 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
5.7159 -1.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.6899 0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.6124 -0.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7934 0.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.9424 1.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.0915 2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.5010 2.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.6501 3.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.3896 4.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.9801 5.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.8310 4.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.8943 3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2 1 1 1 | |
2 3 1 0 | |
3 4 1 0 | |
4 5 2 0 | |
4 6 1 0 | |
6 7 1 0 | |
7 8 1 0 | |
8 9 1 0 | |
9 10 1 0 | |
10 11 2 0 | |
7 12 1 1 | |
12 13 2 0 | |
13 14 1 0 | |
14 15 2 0 | |
15 16 1 0 | |
16 17 2 0 | |
2 18 1 0 | |
18 19 1 0 | |
19 20 1 0 | |
20 21 1 1 | |
21 22 1 0 | |
22 23 1 0 | |
23 24 1 0 | |
23 25 1 0 | |
23 26 1 0 | |
26 27 1 0 | |
26 28 1 0 | |
26 29 1 0 | |
20 30 1 0 | |
30 31 1 0 | |
31 32 1 0 | |
32 33 1 0 | |
33 34 1 0 | |
33 35 1 0 | |
33 36 1 0 | |
31 37 1 1 | |
37 38 3 0 | |
38 39 1 0 | |
39 40 2 0 | |
40 41 1 0 | |
41 42 2 0 | |
42 43 1 0 | |
43 44 2 0 | |
31 45 1 0 | |
45 46 1 6 | |
46 47 1 0 | |
47 48 2 0 | |
20 49 1 0 | |
49 50 2 0 | |
10 6 1 0 | |
17 12 1 0 | |
45 18 1 0 | |
18 50 1 6 | |
44 39 1 0 | |
M END | |
> <DATASOURCE_REGID> (48) | |
UALIB-1080 | |
> <SMILES_RDKIT_2019.09.2> (48) | |
C=CC[C@@H]1[C@](C#CC2=CC=CC=C2)(O[Si](C)(C)C)C[C@]2(CO[Si](C)(C)C(C)(C)C)C=C[C@@]1([C@H](C)CC(=O)N1C(=O)OC[C@H]1C1=CC=CC=C1)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (48) | |
InChI=1S/C41H55NO6Si2/c1-11-18-35-40(48-49(6,7)8,24-23-32-19-14-12-15-20-32)29-39(30-46-50(9,10)38(3,4)5)25-26-41(35,47-39)31(2)27-36(43)42-34(28-45-37(42)44)33-21-16-13-17-22-33/h11-17,19-22,25-26,31,34-35H,1,18,27-30H2,2-10H3/t31-,34+,35-,39+,40-,41+/m1/s1 | |
> <SUBSTANCE_SYNONYM> (48) | |
(-)-1R,3R,4S,5S-1-tert-butyldimethylsiloxymethyl-5-[1R-methyl-3-oxo-3-(4R-phenyl-1,3-oxazolidin-2-on-3-yl)-propanyl]-3-phenylethynyl-4-(prop-2-enyl)-3-trimethylsiloxy-8-oxabicyclo[3.2.1]oct-6-ene | |
> <SUBSTANCE_COMMENT> (48) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (48) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
38 40 0 0 0 0 0 0 0 0999 V2000 | |
2.2060 3.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6860 6.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7934 -1.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2029 -0.5367 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
5.7159 -1.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.6899 0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.6124 -0.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7934 0.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.9424 1.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.0915 2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.5010 2.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.6501 3.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.3896 4.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.9801 5.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.8310 4.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.8943 3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2 1 1 1 | |
2 3 1 0 | |
3 4 1 0 | |
4 5 1 0 | |
2 6 1 0 | |
6 7 1 0 | |
7 8 1 0 | |
8 9 1 1 | |
9 10 1 0 | |
10 11 1 0 | |
11 12 1 0 | |
11 13 1 0 | |
11 14 1 0 | |
14 15 1 0 | |
14 16 1 0 | |
14 17 1 0 | |
8 18 1 0 | |
18 19 1 0 | |
19 20 1 0 | |
20 21 1 0 | |
21 22 1 0 | |
21 23 1 0 | |
21 24 1 0 | |
19 25 1 1 | |
25 26 3 0 | |
26 27 1 0 | |
27 28 2 0 | |
28 29 1 0 | |
29 30 2 0 | |
30 31 1 0 | |
31 32 2 0 | |
19 33 1 0 | |
33 34 1 6 | |
34 35 1 0 | |
35 36 2 0 | |
8 37 1 0 | |
37 38 2 0 | |
33 6 1 0 | |
6 38 1 6 | |
32 27 1 0 | |
M END | |
> <DATASOURCE_REGID> (49) | |
UALIB-1081 | |
> <SMILES_RDKIT_2019.09.2> (49) | |
C=CC[C@@H]1[C@](C#CC2=CC=CC=C2)(O[Si](C)(C)C)C[C@]2(CO[Si](C)(C)C(C)(C)C)C=C[C@@]1([C@H](C)CCO)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (49) | |
InChI=1S/C32H50O4Si2/c1-11-15-28-31(36-37(6,7)8,20-18-27-16-13-12-14-17-27)24-30(25-34-38(9,10)29(3,4)5)21-22-32(28,35-30)26(2)19-23-33/h11-14,16-17,21-22,26,28,33H,1,15,19,23-25H2,2-10H3/t26-,28-,30+,31-,32+/m1/s1 | |
> <SUBSTANCE_SYNONYM> (49) | |
(+)-1R,3R,4S,5S-1-tert-butyldimethylsiloxymethyl-5-(3-hydroxy-1R-methyl-propanyl)-3-phenylethynyl-4-(prop-2-enyl)-3-trimethylsiloxy-8-oxabicyclo[3.2.1]oct-6-ene | |
> <SUBSTANCE_COMMENT> (49) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (49) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
39 41 0 0 0 0 0 0 0 0999 V2000 | |
-0.1459 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.3250 2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.7886 4.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7849 5.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 5.1814 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3177 -5.1814 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.1089 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7442 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7812 -6.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.2078 -6.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.6454 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2447 -8.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7934 -1.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2029 -0.5367 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
5.7159 -1.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.6899 0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.6124 -0.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7934 0.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.9424 1.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.0915 2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.5010 2.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.6501 3.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.3896 4.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.9801 5.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.8310 4.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.6443 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.1443 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.8943 3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2 1 1 6 | |
2 3 1 0 | |
3 4 1 0 | |
4 5 2 0 | |
5 6 1 0 | |
2 7 1 0 | |
7 8 1 0 | |
8 9 1 0 | |
9 10 1 1 | |
10 11 1 0 | |
11 12 1 0 | |
12 13 1 0 | |
12 14 1 0 | |
12 15 1 0 | |
15 16 1 0 | |
15 17 1 0 | |
15 18 1 0 | |
9 19 1 0 | |
19 20 1 0 | |
20 21 1 0 | |
21 22 1 0 | |
22 23 1 0 | |
22 24 1 0 | |
22 25 1 0 | |
20 26 1 1 | |
26 27 3 0 | |
27 28 1 0 | |
28 29 2 0 | |
29 30 1 0 | |
30 31 2 0 | |
31 32 1 0 | |
32 33 2 0 | |
20 34 1 0 | |
34 35 1 6 | |
35 36 1 0 | |
36 37 2 0 | |
9 38 1 0 | |
38 39 2 0 | |
34 7 1 0 | |
7 39 1 6 | |
33 28 1 0 | |
M END | |
> <DATASOURCE_REGID> (50) | |
UALIB-1082 | |
> <SMILES_RDKIT_2019.09.2> (50) | |
C=CC[C@@H]1[C@](C#CC2=CC=CC=C2)(O[Si](C)(C)C)C[C@]2(CO[Si](C)(C)C(C)(C)C)C=C[C@@]1([C@H](C)C/C=C\I)O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (50) | |
InChI=1S/C33H49IO3Si2/c1-11-16-29-32(37-38(6,7)8,21-20-28-18-13-12-14-19-28)25-31(26-35-39(9,10)30(3,4)5)22-23-33(29,36-31)27(2)17-15-24-34/h11-15,18-19,22-24,27,29H,1,16-17,25-26H2,2-10H3/b24-15-/t27-,29-,31+,32-,33+/m1/s1 | |
> <SUBSTANCE_SYNONYM> (50) | |
(+)-1R,3R,4S,5S-1-tert-butyldimethylsiloxymethyl-5-(4-iodo-1R-methyl-but-3Z-enyl)-3-phenylethynyl-4-(prop-2-enyl)-3-trimethylsiloxy-8-oxabicyclo[3.2.1]oct-6-ene | |
> <SUBSTANCE_COMMENT> (50) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (50) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
38 41 0 0 0 0 0 0 0 0999 V2000 | |
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-2.7990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.7990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.3737 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4885 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.2833 -4.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.7824 -4.4495 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
4.8348 -5.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.7301 -2.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.2815 -4.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.8792 -2.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2700 -2.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.6608 -1.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.8428 -2.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.2336 -1.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.4423 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.2603 0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.8695 -0.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.1766 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.2913 -0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.7179 -1.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.8326 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 1 | |
2 3 1 0 | |
3 4 1 1 | |
4 5 1 0 | |
5 6 1 0 | |
6 7 1 0 | |
6 8 1 0 | |
6 9 1 0 | |
9 10 1 0 | |
9 11 1 0 | |
9 12 1 0 | |
3 13 1 0 | |
13 14 1 0 | |
14 15 1 0 | |
15 16 1 0 | |
16 17 1 0 | |
16 18 1 0 | |
16 19 1 0 | |
14 20 1 1 | |
20 21 3 0 | |
21 22 1 0 | |
22 23 2 0 | |
23 24 1 0 | |
24 25 2 0 | |
25 26 1 0 | |
26 27 2 0 | |
14 28 1 0 | |
28 29 1 6 | |
29 30 1 0 | |
30 31 2 0 | |
28 32 1 0 | |
32 33 1 1 | |
32 34 1 0 | |
34 35 1 1 | |
34 36 1 0 | |
36 37 1 0 | |
37 38 2 0 | |
32 1 1 0 | |
38 1 1 0 | |
33 3 1 0 | |
27 22 1 0 | |
M END | |
> <DATASOURCE_REGID> (51) | |
UALIB-1083 | |
> <SMILES_RDKIT_2019.09.2> (51) | |
C=CC[C@@H]1[C@](C#CC2=CC=CC=C2)(O[Si](C)(C)C)C[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H]3C=CC[C@@H](C)[C@@]31O2 | |
> <INCHI_1.05_RDKIT_2019.09.2> (51) | |
InChI=1S/C33H50O3Si2/c1-11-16-29-32(36-37(6,7)8,22-21-27-18-13-12-14-19-27)24-31(25-34-38(9,10)30(3,4)5)23-28-20-15-17-26(2)33(28,29)35-31/h11-15,18-20,26,28-29H,1,16-17,23-25H2,2-10H3/t26-,28-,29-,31+,32-,33-/m1/s1 | |
> <SUBSTANCE_SYNONYM> (51) | |
(-)-1R,2R,6S,8S,10R,11S-8-tert-butyldimethylsiloxymethyl-2-methyl-10-phenylethynyl-11-(prop-2-enyl)-10-trimethysiloxy-12-oxatricyclo[6.3.1.0<1,6>]dodec-4-ene | |
> <SUBSTANCE_COMMENT> (51) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (51) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
38 42 0 0 0 0 0 0 0 0999 V2000 | |
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -7.3573 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-2.7990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.7990 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.2010 -8.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2990 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.3737 -4.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4885 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.9520 -4.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.9483 -5.7711 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
3.0630 -6.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8336 -4.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.9446 -6.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.9802 -3.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.7302 -4.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.9802 -5.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.7302 -7.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.9802 -8.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4802 -8.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.7302 -7.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.4802 -5.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.5903 -2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.0576 -1.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.4756 -1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.1766 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 1 | |
2 3 1 0 | |
3 4 1 1 | |
4 5 1 0 | |
5 6 1 0 | |
6 7 1 0 | |
6 8 1 0 | |
6 9 1 0 | |
9 10 1 0 | |
9 11 1 0 | |
9 12 1 0 | |
3 13 1 0 | |
13 14 1 0 | |
14 15 1 6 | |
15 16 1 0 | |
16 17 1 0 | |
16 18 1 0 | |
16 19 1 0 | |
14 20 1 0 | |
20 21 2 0 | |
21 22 1 0 | |
22 23 2 0 | |
23 24 1 0 | |
24 25 2 0 | |
25 26 1 0 | |
26 27 2 0 | |
20 28 1 0 | |
28 29 1 1 | |
28 30 1 0 | |
31 30 1 6 | |
31 32 1 0 | |
32 33 1 1 | |
32 34 1 0 | |
34 35 1 1 | |
34 36 1 0 | |
36 37 1 0 | |
37 38 2 0 | |
32 1 1 0 | |
38 1 1 0 | |
33 3 1 0 | |
31 14 1 0 | |
27 22 1 0 | |
M END | |
> <DATASOURCE_REGID> (52) | |
UALIB-1084 | |
> <SMILES_RDKIT_2019.09.2> (52) | |
C[C@@H]1C[C@@H]2[C@](O[Si](C)(C)C)(C[C@]3(CO[Si](C)(C)C(C)(C)C)C[C@H]4C=CC[C@@H](C)[C@@]42O3)/C1=C\C1=CC=CC=C1 | |
> <INCHI_1.05_RDKIT_2019.09.2> (52) | |
InChI=1S/C33H52O3Si2/c1-24-19-29-32(36-37(6,7)8,28(24)20-26-16-12-11-13-17-26)22-31(23-34-38(9,10)30(3,4)5)21-27-18-14-15-25(2)33(27,29)35-31/h11-14,16-18,20,24-25,27,29H,15,19,21-23H2,1-10H3/b28-20-/t24-,25-,27-,29-,31+,32+,33-/m1/s1 | |
> <SUBSTANCE_SYNONYM> (52) | |
(-)-1R,2R,6S,8S,10R,12R,14S-8-tert-Butyldimethylsiloxymethyl-2,12-dimethyl-11-(Z-phenylmethenyl)-10-trimethylsiloxy-15-oxatetracyclo[6.6.1.0<1,6>.0<10,14>]pentadec-4-ene | |
> <SUBSTANCE_COMMENT> (52) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (52) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
39 43 0 0 0 0 0 0 0 0999 V2000 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.3250 -2.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.7886 -4.3786 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
4.2152 -3.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.3620 -4.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.2521 -5.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.6787 -5.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8255 -6.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7156 -7.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7187 -2.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.0890 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.0890 -3.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7900 -3.8735 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.5400 -5.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.0400 -2.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.5091 -4.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.4593 -2.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.7712 -3.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.6565 -4.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.9684 -6.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.8536 -7.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.4271 -6.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1152 -5.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2299 -4.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-4.4630 -1.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-5.9548 -1.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.7130 0.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.2458 -0.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.5736 1.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.9499 4.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 6 | |
2 3 1 0 | |
3 4 1 6 | |
4 5 1 0 | |
5 6 1 0 | |
6 7 1 0 | |
6 8 1 0 | |
6 9 1 0 | |
9 10 1 0 | |
9 11 1 0 | |
9 12 1 0 | |
3 13 1 0 | |
13 14 1 0 | |
14 15 1 1 | |
15 16 1 0 | |
16 17 1 0 | |
16 18 1 0 | |
16 19 1 0 | |
14 20 1 0 | |
20 21 2 0 | |
21 22 1 0 | |
22 23 2 0 | |
23 24 1 0 | |
24 25 2 0 | |
25 26 1 0 | |
26 27 2 0 | |
20 28 1 0 | |
28 29 1 6 | |
28 30 1 0 | |
31 30 1 1 | |
31 32 1 0 | |
32 33 1 6 | |
32 34 1 0 | |
34 35 1 6 | |
34 36 1 0 | |
36 37 2 0 | |
36 38 1 0 | |
38 39 2 0 | |
32 1 1 0 | |
39 1 1 0 | |
33 3 1 0 | |
31 14 1 0 | |
27 22 1 0 | |
M END | |
> <DATASOURCE_REGID> (53) | |
UALIB-1085 | |
> <SMILES_RDKIT_2019.09.2> (53) | |
C[C@@H]1C(=O)C=C[C@@H]2C[C@@]3(CO[Si](C)(C)C(C)(C)C)C[C@]4(O[Si](C)(C)C)/C(=C\C5=CC=CC=C5)[C@H](C)C[C@H]4[C@]21O3 | |
> <INCHI_1.05_RDKIT_2019.09.2> (53) | |
InChI=1S/C33H50O4Si2/c1-23-18-29-32(37-38(6,7)8,27(23)19-25-14-12-11-13-15-25)21-31(22-35-39(9,10)30(3,4)5)20-26-16-17-28(34)24(2)33(26,29)36-31/h11-17,19,23-24,26,29H,18,20-22H2,1-10H3/b27-19-/t23-,24-,26-,29-,31+,32+,33-/m1/s1 | |
> <SUBSTANCE_SYNONYM> (53) | |
(-)-1R,2S,6S,8S,10R,12R,14S-8-tert-Butyldimethylsiloxymethyl-2,12-dimethyl-11-(Z-phenylmethenyl)-10-trimethylsiloxy-15-oxatetracyclo[6.6.1.0<1,6>.0<10,14>]pentadec-4-en-3-one | |
> <SUBSTANCE_COMMENT> (53) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (53) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
39 44 0 0 0 0 0 0 0 0999 V2000 | |
-1.7321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.0439 -2.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.5357 -3.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-4.2857 -4.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.5357 -5.7221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-4.2857 -7.0211 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-2.9867 -7.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-5.5847 -6.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-5.0357 -8.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.7367 -9.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-6.3347 -7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-5.7857 -9.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-5.0385 -2.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-5.5020 -1.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-6.6167 -2.5565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-6.3049 -4.0238 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-7.7721 -4.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-4.8376 -3.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-5.9930 -5.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-6.8723 -0.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-8.1714 -1.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-8.1714 -3.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-9.4704 -3.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-9.4704 -5.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-8.1714 -6.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-6.8723 -5.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-6.8723 -3.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-6.7155 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-7.8302 1.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-5.2483 0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-4.4983 -0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.0311 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-4.1458 -1.7537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.0311 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.7321 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.4330 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8660 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.4330 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 6 | |
2 3 1 0 | |
3 4 1 6 | |
4 5 1 0 | |
5 6 1 0 | |
6 7 1 0 | |
6 8 1 0 | |
6 9 1 0 | |
9 10 1 0 | |
9 11 1 0 | |
9 12 1 0 | |
3 13 1 0 | |
13 14 1 0 | |
14 15 1 1 | |
15 16 1 0 | |
16 17 1 0 | |
16 18 1 0 | |
16 19 1 0 | |
14 20 1 0 | |
20 21 2 0 | |
21 22 1 0 | |
22 23 2 0 | |
23 24 1 0 | |
24 25 2 0 | |
25 26 1 0 | |
26 27 2 0 | |
20 28 1 0 | |
28 29 1 6 | |
28 30 1 0 | |
31 30 1 1 | |
31 32 1 0 | |
32 33 1 6 | |
32 34 1 0 | |
34 35 1 6 | |
34 36 1 0 | |
37 36 1 6 | |
37 38 1 0 | |
39 38 1 6 | |
32 1 1 0 | |
39 37 1 0 | |
39 1 1 0 | |
33 3 1 0 | |
31 14 1 0 | |
27 22 1 0 | |
M END | |
> <DATASOURCE_REGID> (54) | |
UALIB-1086 | |
> <SMILES_RDKIT_2019.09.2> (54) | |
C[C@@H]1C[C@@H]2[C@](O[Si](C)(C)C)(C[C@]3(CO[Si](C)(C)C(C)(C)C)C[C@H]4[C@H]5O[C@H]5C[C@@H](C)[C@@]42O3)/C1=C\C1=CC=CC=C1 | |
> <INCHI_1.05_RDKIT_2019.09.2> (54) | |
InChI=1S/C33H52O4Si2/c1-22-16-28-32(37-38(6,7)8,25(22)18-24-14-12-11-13-15-24)20-31(21-34-39(9,10)30(3,4)5)19-26-29-27(35-29)17-23(2)33(26,28)36-31/h11-15,18,22-23,26-29H,16-17,19-21H2,1-10H3/b25-18-/t22-,23-,26+,27+,28-,29-,31+,32+,33-/m1/s1 | |
> <SUBSTANCE_SYNONYM> (54) | |
(-)-1R,2R,4S,6R,7S,9S,11R,13R,15S-9-tert-Butyldimethylsiloxymethyl-2,13-dimethyl-12-(Z-phenylmethenyl)-11-trimethylsiloxy-5,16-dioxapentachclo[7.6.1.0<1,7>.0<4,6>.0<11,15>]hexadecane | |
> <SUBSTANCE_COMMENT> (54) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (54) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ | |
RDKit 2D | |
39 43 0 0 0 0 0 0 0 0999 V2000 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.3250 -2.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.7886 -4.3786 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
4.2152 -3.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.3620 -4.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.2521 -5.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.6787 -5.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.8255 -6.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7156 -7.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7187 -2.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.0890 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.0890 -3.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7900 -3.8735 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0 | |
-1.5400 -5.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.0400 -2.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.5091 -4.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.4593 -2.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.7712 -3.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.6565 -4.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.9684 -6.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.8536 -7.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.4271 -6.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.1152 -5.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2299 -4.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-4.4630 -1.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-5.9548 -1.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.7130 0.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.2458 -0.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.5736 1.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.9499 4.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 6 | |
2 3 1 0 | |
3 4 1 6 | |
4 5 1 0 | |
5 6 1 0 | |
6 7 1 0 | |
6 8 1 0 | |
6 9 1 0 | |
9 10 1 0 | |
9 11 1 0 | |
9 12 1 0 | |
3 13 1 0 | |
13 14 1 0 | |
14 15 1 1 | |
15 16 1 0 | |
16 17 1 0 | |
16 18 1 0 | |
16 19 1 0 | |
14 20 1 0 | |
20 21 2 0 | |
21 22 1 0 | |
22 23 2 0 | |
23 24 1 0 | |
24 25 2 0 | |
25 26 1 0 | |
26 27 2 0 | |
20 28 1 0 | |
28 29 1 6 | |
28 30 1 0 | |
31 30 1 1 | |
31 32 1 0 | |
32 33 1 6 | |
32 34 1 0 | |
34 35 1 6 | |
34 36 1 0 | |
36 37 2 0 | |
36 38 1 0 | |
38 39 1 0 | |
32 1 1 0 | |
39 1 1 0 | |
33 3 1 0 | |
31 14 1 0 | |
27 22 1 0 | |
M END | |
> <DATASOURCE_REGID> (55) | |
UALIB-1087 | |
> <SMILES_RDKIT_2019.09.2> (55) | |
C[C@@H]1C(=O)CC[C@@H]2C[C@@]3(CO[Si](C)(C)C(C)(C)C)C[C@]4(O[Si](C)(C)C)/C(=C\C5=CC=CC=C5)[C@H](C)C[C@H]4[C@@]12O3 | |
> <INCHI_1.05_RDKIT_2019.09.2> (55) | |
InChI=1S/C33H52O4Si2/c1-23-18-29-32(37-38(6,7)8,27(23)19-25-14-12-11-13-15-25)21-31(22-35-39(9,10)30(3,4)5)20-26-16-17-28(34)24(2)33(26,29)36-31/h11-15,19,23-24,26,29H,16-18,20-22H2,1-10H3/b27-19-/t23-,24-,26-,29-,31+,32+,33-/m1/s1 | |
> <SUBSTANCE_SYNONYM> (55) | |
(-)-1R,2S,6R,8S,10R,12R,14S-8-tert-Butyldimethylsiloxymethyl-2,12-dimethyl-11-(Z-phenylmethenyl)-10-trimethylsiloxy-15-oxatetracyclo[6.6.1.0<1,6>.0<10,14>]pentadec-3-one | |
> <SUBSTANCE_COMMENT> (55) | |
Lee, K. A formal synthesis of (+)-phorbol. Ph.D. Thesis, The University of Alabama, 2001. | |
> <SUBSTANCE_URL> (55) | |
http://library.ua.edu/vwebv/holdingsInfo?bibId=1305068 | |
$$$$ |