3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-5.0257 -2.0631 -0.8584 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4927 0.6198 -0.0984 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6153 0.6427 -1.8022 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7727 -0.6170 -1.5712 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1591 -0.8547 -0.0446 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0738 0.3398 0.2908 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1975 -0.7696 0.6604 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9215 0.5429 0.1925 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3554 0.6709 0.8269 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3945 1.6185 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0165 1.7895 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3297 -0.0795 -0.4975 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0523 -2.0675 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0588 -2.0156 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4521 -1.5922 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1107 -0.6173 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4106 0.4971 1.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4706 -1.8827 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1295 1.9273 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2885 0.8179 2.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6589 1.7929 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1622 -0.6325 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5861 0.6075 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6591 0.2519 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8005 1.0728 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9540 -0.8443 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0266 -0.7278 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0612 0.4447 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3077 1.5896 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0031 2.4996 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0654 2.0427 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4689 2.6573 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1663 0.0915 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7307 -2.9381 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0550 -2.3566 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5816 -2.9003 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 -2.1956 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1894 -1.8249 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7597 -2.1214 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4412 -1.8613 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0294 -2.7882 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0606 1.3653 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5228 0.6495 2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9347 -0.3745 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5217 2.8335 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9927 2.0969 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8799 1.7931 2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2896 0.7433 2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6711 0.0593 2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8605 1.6654 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2258 2.6930 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9146 0.9095 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6224 2.1300 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7243 0.7671 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 23 2 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 11 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 15 1 0 0 0 0
12 33 1 0 0 0 0
13 15 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 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 22 2 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,10R,13S,14S,17S)-4-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1
4.3 InChlKey
XYGMEFJSKQEBTO-KUJXMBTLSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2C1(CCC3C2CCC4=C(C(=O)CCC34C)Cl)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)Cl)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
