3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-6.0749 0.9277 0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7247 0.6665 0.4635 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6474 -1.4006 0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8260 -0.7463 0.3382 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6505 0.5001 -0.0312 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4308 -0.7505 -0.2945 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6455 0.5199 0.1675 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7912 0.5658 -0.4875 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9165 1.7265 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4809 1.8190 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9646 0.1519 0.6973 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7762 -1.9050 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6718 -2.0354 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1646 -1.3511 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4782 -0.7971 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6846 1.6603 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 0.6823 -1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8108 -1.9383 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7119 0.8881 -1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9844 -0.7731 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5177 1.1167 1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5058 0.0430 0.8685 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7154 -0.1799 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9270 0.6098 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6741 -0.7475 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5371 -0.7340 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4995 0.4197 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8685 1.6757 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4635 2.6456 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5308 2.0885 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9936 2.6596 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8490 0.2982 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5323 -2.7952 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7485 -2.1890 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0416 -2.8597 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8727 -2.3135 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8832 -1.5333 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5576 -1.8501 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0883 2.5044 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3783 2.0877 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4690 -0.1448 -1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4637 1.6010 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9699 0.7577 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3636 -2.8627 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0686 0.1881 -2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3366 1.9009 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6998 0.8375 -2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3662 -1.7995 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3384 -0.3695 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0595 1.9426 1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8442 0.6911 2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7273 -0.6138 1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3200 0.6675 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2936 1.1777 0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6800 1.2791 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7151 -0.0741 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 53 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 25 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 18 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 21 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
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C21H32O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1
4.3 InChlKey
OQHMNEGOKQMOFM-BPSSIEEOSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4O)C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4O)C)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
