3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
3.6335 -0.0476 1.8299 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3392 -0.1969 -1.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5614 -0.2473 0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1788 -0.2552 -0.1638 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3380 0.9606 0.2853 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1072 0.9297 -0.2277 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8058 -0.3782 0.2431 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2875 -0.4719 -0.3012 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5568 0.1511 0.4217 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5125 -1.5072 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0505 -1.6446 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2081 2.1577 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6509 1.6696 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8880 2.1544 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0127 0.8719 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2770 -0.3946 -1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 -1.5582 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3699 2.0214 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3132 -0.8557 -1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7362 -0.5923 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5162 0.8663 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5541 -1.5791 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1702 -0.2092 0.5666 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1472 -1.8445 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2788 0.9524 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1018 0.9671 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8731 -0.3029 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5299 -1.4714 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0621 -2.4092 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0420 -1.8989 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3864 -2.5036 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9802 3.0350 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0689 2.4444 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2520 1.9220 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0854 2.2089 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5584 3.0407 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6708 2.3450 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7919 0.4506 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8300 -1.3020 -1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2999 -0.4689 -2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8620 -1.3975 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6491 -2.5550 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9406 2.9389 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7034 -0.1762 -2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9447 -1.8736 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3243 -0.8289 -2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9528 1.8396 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7794 0.7129 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7922 -1.9102 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0139 -2.3235 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0649 0.0506 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4282 0.4020 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6809 -1.5886 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2805 -2.4682 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8178 -2.4248 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9635 -0.9339 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 52 1 0 0 0 0
2 20 2 0 0 0 0
3 23 1 0 0 0 0
3 56 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 22 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
4.2 InChl
InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1
4.3 InChlKey
JERGUCIJOXJXHF-TVWVXWENSA-N
4.4 Canonical SMILES
CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O
4.5 lsomeric SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O
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
