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
-4.8013 1.8868 1.3012 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9667 -0.8341 0.2829 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6319 -0.8906 1.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9802 0.1323 0.8735 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3343 0.5794 0.3442 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1334 0.3020 -0.9444 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1887 0.6372 0.1741 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6788 -0.2859 -0.9744 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2099 -0.6076 -0.7966 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7005 -1.0604 -1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2637 -1.4874 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5757 0.3640 -0.3813 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0685 1.7356 1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8277 2.0258 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5459 1.5283 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9276 0.6279 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9981 1.4087 -2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2578 1.9477 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4251 -1.8160 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8135 -0.9145 -2.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8917 -2.0574 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0036 0.5241 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5844 -0.8061 0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2002 -0.8104 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4748 -2.1293 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5035 -0.2880 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5858 0.2408 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6007 0.2817 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3783 -1.8666 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7736 -1.0228 -2.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1163 -2.1667 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3121 -2.0661 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3022 0.5520 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9315 1.7170 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7296 2.7134 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2311 2.6634 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8497 2.5242 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9219 2.4458 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1172 1.3713 1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2214 2.0376 -1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8172 2.8259 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2348 2.4050 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6886 1.2160 -2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9971 1.4642 -2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8851 -1.6572 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0148 -2.7316 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3922 -1.8339 -2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9013 -1.0369 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6153 -0.1048 -2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9598 -2.8129 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4341 -2.4364 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4634 -2.9252 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7285 -2.3191 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4637 -2.1036 1.9930 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
[(8S,9R,10R,13S,14S,17R)-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+/m1/s1
4.3 InChlKey
XYGMEFJSKQEBTO-BDVSDFKASA-N
4.4 Canonical 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
4.5 lsomeric SMILES
-
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
