3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
4.8685 -0.7134 -0.8623 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6355 2.9871 -0.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0127 -0.6189 0.6463 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4257 -0.4327 -0.5607 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6375 0.7108 0.1131 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1634 0.7523 -0.3032 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5135 -0.5999 0.0600 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8645 -0.1302 -0.0425 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7918 -1.7644 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5021 1.9427 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2909 -1.8209 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9515 1.4149 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9817 -0.6108 -0.4533 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5702 1.9080 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4105 -0.3665 -2.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 0.6128 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7159 -1.8965 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0393 1.9256 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0993 -0.5578 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2027 -1.8383 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0368 0.6228 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8396 -0.6206 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2900 -0.9059 2.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6451 0.5519 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0868 0.9078 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5343 -0.6771 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8904 -1.9080 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3060 -2.6099 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3569 2.7089 0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2703 2.3992 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1541 -1.9245 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1082 -2.7399 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4634 1.7314 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5127 1.8533 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9588 -0.5847 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1402 2.8622 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4794 1.8537 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8829 0.5426 -2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 -1.2178 -2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4016 -0.3961 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5841 -2.0569 1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2899 -2.7681 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7227 -1.6751 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6930 -2.7325 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3739 -1.8040 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5523 1.5152 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4584 -1.2148 3.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 43 1 0 0 0 0
2 18 2 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 17 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 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 21 2 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
19 23 3 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
4.2 InChl
InChI=1S/C20H24O3/c1-3-20(23)9-7-17-15-11-18(22)16-10-12(21)4-5-13(16)14(15)6-8-19(17,20)2/h1,10,13-15,17,23H,4-9,11H2,2H3/t13-,14-,15-,17+,19+,20+/m1/s1
4.3 InChlKey
GFUSEGGPVQNTTK-WLCXVKOPSA-N
4.4 Canonical SMILES
CC12CCC3C4CCC(=O)C=C4C(=O)CC3C1CCC2(C#C)O
4.5 lsomeric SMILES
C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4C(=O)C[C@H]3[C@@H]1CC[C@]2(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
