3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-4.6327 0.7598 -0.1746 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3025 0.1048 0.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1962 0.3929 -0.2496 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3749 -0.9147 -0.1240 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0515 -0.7627 -0.6657 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7698 0.3446 0.1681 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5850 -0.0956 0.2622 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4933 1.4931 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2951 -1.9669 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0202 1.6725 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7219 -1.4967 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3393 0.9019 -1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2435 0.4761 -0.3074 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8480 -2.0410 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9616 -0.8658 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0050 1.5711 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1680 -2.0659 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1561 2.1658 -1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6631 -0.2096 1.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4812 1.5849 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2660 -0.9762 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1080 0.2296 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7272 -0.3021 2.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2790 -1.1783 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0108 -0.4636 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7931 0.0148 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4762 1.2068 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9954 2.4620 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1007 -2.9649 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1700 -2.0248 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0447 2.1381 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4329 2.3810 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3312 -1.4566 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2083 -2.2188 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3639 1.1067 -2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8058 0.1542 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2354 0.7493 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3391 -2.9792 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8996 1.4122 1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5861 2.5582 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 -3.0259 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1125 1.9841 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 2.9056 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3757 2.6691 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4796 0.3195 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0031 2.3136 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6221 1.8688 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7621 -1.9369 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7832 -0.3841 3.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 45 1 0 0 0 0
2 22 2 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 12 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 26 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 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 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 33 1 0 0 0 0
11 34 1 0 0 0 0
12 18 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
14 17 2 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 21 2 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 23 3 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
23 49 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-17-hydroxy-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,5,7,13,16-19,23H,3,6,8-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
4.3 InChlKey
VEBCUBZTPWFSKE-XUDSTZEESA-N
4.4 Canonical SMILES
CCC12CCC3C4CCC(=O)C=C4C=CC3C1CCC2(C#C)O
4.5 lsomeric SMILES
CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4C=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
