3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-4.8804 -0.8884 0.5431 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1853 -0.1170 -0.2266 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4576 -0.4186 0.2894 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7223 0.9201 0.0645 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2278 0.8447 0.3859 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4412 -0.2480 -0.4949 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9272 0.0147 0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8373 -1.4622 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5780 1.9326 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3185 -1.5970 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0209 1.4042 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9337 -0.3995 -0.0811 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3420 -0.9512 1.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4642 2.2000 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6363 0.9483 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7115 -1.3163 -1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9596 2.1049 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0751 -2.2592 1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2252 0.1494 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1786 -1.4678 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0894 0.9402 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8054 -0.1577 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4678 0.2593 -2.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6748 -0.4355 1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7938 1.1898 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0919 0.5792 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4070 0.0982 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9725 -1.1420 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3034 -2.4484 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4834 2.9382 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2930 1.9923 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1157 -2.1090 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0635 -2.2580 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4798 1.3280 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6354 2.1101 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9626 -0.8646 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2988 -1.1041 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7418 -0.2368 2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1667 2.8879 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1400 2.6517 -0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6648 -0.9069 -2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2657 -2.3157 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4966 3.0485 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9648 -2.1273 2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4430 -2.9705 2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3953 -2.7676 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7549 -0.4643 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7366 -1.9251 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2452 -2.1525 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6043 1.8705 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6820 0.3567 -3.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3321 0.2875 1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7677 -0.3936 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3859 -1.4497 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 47 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
13 18 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 2 0 0 0 0
15 21 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 23 3 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
4.2 InChl
InChI=1S/C22H30O2/c1-4-21-12-10-18-17-9-7-16(24-3)14-15(17)6-8-19(18)20(21)11-13-22(21,23)5-2/h2,6,14,17-20,23H,4,7-13H2,1,3H3/t17-,18+,19+,20-,21-,22-/m0/s1
4.3 InChlKey
JJDZOSISUWLMOH-ZCPXKWAGSA-N
4.4 Canonical SMILES
CCC12CCC3C4CCC(=CC4=CCC3C1CCC2(C#C)O)OC
4.5 lsomeric SMILES
CC[C@]12CC[C@@H]3[C@H]4CCC(=CC4=CC[C@H]3[C@@H]1CC[C@]2(C#C)O)OC
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
