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
-5.5103 -0.1339 0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1355 -0.3409 -0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2403 -0.1907 0.3050 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2843 0.9325 -0.1412 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0685 1.0921 0.7778 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7242 -0.2481 0.9648 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3441 -0.0264 -0.7638 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4664 -1.5089 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2199 2.1260 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2087 -1.4884 1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9522 -0.4415 -0.0202 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5002 1.5001 -0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8159 0.0005 1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8074 2.2322 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7907 0.8422 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 -1.5872 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6371 -0.7019 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5124 -0.7998 -1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0883 2.1094 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1947 -1.7157 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1301 0.8545 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9177 -0.3973 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8170 -2.1089 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9117 0.6892 -1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4346 1.3800 1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1947 -0.1457 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0004 -0.4198 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1823 -1.7176 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0986 -2.3465 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8007 2.8727 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4348 2.6283 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5315 -1.5375 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3359 -2.4225 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3783 1.9147 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5995 1.7557 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0369 0.0833 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4358 0.8986 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4400 -0.8546 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3754 3.2299 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3549 -2.5569 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0628 -1.4136 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8711 -0.0351 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3692 -0.8933 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9819 -1.7560 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6433 3.0124 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0644 -2.0986 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8272 -2.4236 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6970 1.7797 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6602 -2.1399 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1212 -2.7820 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8379 -2.4414 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 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 13 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 11 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 27 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 12 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 15 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 19 2 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 21 2 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 23 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 45 1 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
23 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
(8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1
4.3 InChlKey
JGMOKGBVKVMRFX-HQZYFCCVSA-N
4.4 Canonical SMILES
CC(=O)C1CCC2C1(CCC3C2C=CC4=CC(=O)CCC34C)C
4.5 lsomeric SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2C=CC4=CC(=O)CC[C@@]34C)C
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
