3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-4.7869 -0.9326 0.6736 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9943 -0.2786 -0.9018 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5642 0.6999 0.0532 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3427 -0.5443 0.5396 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1121 0.7293 0.5478 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6275 -0.5449 0.0354 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6401 -1.7931 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7650 -0.2222 -0.0124 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4843 1.8608 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1533 -1.8434 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6496 2.0245 0.1706 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0981 -0.6006 0.5575 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9116 1.2960 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0652 1.9625 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4100 -0.6752 2.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8205 0.7230 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8552 -1.7745 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6987 2.3271 -1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9156 -0.4775 -1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3560 -1.6994 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0713 0.8290 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8876 -0.3807 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0382 -0.6848 -2.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5223 0.6702 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1192 0.6949 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6624 -0.4894 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6859 -1.8083 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 -2.7050 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3312 2.7269 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3171 2.1919 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0574 -2.0658 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2948 -2.6933 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1395 2.8716 0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0719 -0.7776 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4801 1.4810 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4444 1.8193 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9937 1.9638 1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6148 2.8740 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 0.1708 2.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9582 -1.5812 2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4251 -0.7465 2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 -1.7847 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4936 -2.7284 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1843 1.5320 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3044 2.4756 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 3.2515 -1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6458 -0.5621 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8461 -2.5081 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6103 -1.8019 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5531 1.7889 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1461 -0.8687 -3.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 47 1 0 0 0 0
2 22 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 24 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 21 2 0 0 0 0
17 20 1 0 0 0 0
17 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 1 0 0 0 0
21 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,12-13,16-19,23H,5-11H2,2-3H3/t13-,16+,17-,18+,19-,20+,21+/m1/s1
4.3 InChlKey
WAOKMNBZWBGYIK-KIURNNQRSA-N
4.4 Canonical SMILES
CC1CC2=CC(=O)CCC2C3C1C4CCC(C4(CC3)C)(C#C)O
4.5 lsomeric SMILES
C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(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
