3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-6.1686 -0.7412 -0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0167 -0.6573 -0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6616 1.2602 -1.1541 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7415 -0.5358 -0.3010 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4535 0.7247 0.2914 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8598 0.8167 -0.3104 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7355 -0.6769 0.2249 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7231 -0.4223 0.0016 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4827 0.6520 -0.1201 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6030 -1.8178 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0522 -1.6443 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6433 2.0008 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7614 1.9866 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0383 0.0179 -0.6733 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8046 1.8816 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4703 -1.8354 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1765 1.5064 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9760 0.6047 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7520 -0.9742 1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9446 -0.6891 1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9708 -1.8913 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6667 -0.5608 -0.4803 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7892 0.4510 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8397 0.5438 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6673 -0.3664 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5419 0.6215 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7305 0.8839 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 0.7830 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6176 -2.1463 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1558 -2.6371 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0376 -1.5357 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6248 -2.5554 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1090 2.8553 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6526 2.2270 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4984 2.9029 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7007 2.2025 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9502 -0.0642 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3438 2.7903 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8416 1.8417 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3338 -1.7256 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0338 -2.8033 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8707 1.6631 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5697 2.0739 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4310 1.5572 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1320 0.5399 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3166 -1.9553 1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7653 -0.9903 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1943 -0.2358 2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5516 -1.5901 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0100 -0.8468 2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4655 0.1349 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1461 -2.2037 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4363 -2.6736 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 -0.3882 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3857 -0.5295 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4839 -0.3382 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3654 0.6339 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4541 1.4319 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 55 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 7 1 0 0 0 0
4 10 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 28 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
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 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 21 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C21H34O3/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/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-,21-/m0/s1
4.3 InChlKey
MENYRVLDWKVWLK-QKSWPAOXSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3CCC4O)C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[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
