3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
1.0355 -3.0190 -0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6320 -1.7629 -2.5464 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6730 2.9982 -0.7741 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4004 -0.0074 -0.4463 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7935 2.1411 0.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1644 0.4126 1.1489 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0461 0.7488 -0.0797 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6622 -1.0578 1.1871 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0778 -1.5784 -0.1622 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4654 0.2042 -1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0940 -1.2724 -1.2900 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0979 1.5198 1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7510 -1.3188 2.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9540 2.2701 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8755 2.7893 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3724 -1.1247 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4970 0.3109 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6398 -1.8632 2.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2062 -1.2624 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9349 -0.5992 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5571 -0.8947 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2800 -0.2214 -1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0903 -0.3698 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6422 1.3288 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1091 1.6284 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7620 0.5670 2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5661 -1.6569 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5916 0.7881 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1846 0.3455 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0102 -1.8439 -1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5798 1.6199 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3419 1.3579 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6419 -0.4070 3.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2490 -2.0308 3.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3408 3.2155 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2505 3.5294 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5793 -0.7694 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9359 0.8063 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1196 0.5771 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2982 -1.6704 2.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6022 -2.9528 1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9294 -3.3425 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3158 -1.5675 -3.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3510 -0.4591 -2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1943 -1.0189 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6884 0.1868 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4561 1.4708 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2832 2.6736 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6589 0.9901 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 42 1 0 0 0 0
2 11 1 0 0 0 0
2 43 1 0 0 0 0
3 14 2 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 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
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
24 25 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9R,11S,13R,14S)-9,11-dihydroxy-13-methyl-17-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C20H24O5/c1-11(21)25-13-4-6-14-12(9-13)3-5-16-15-7-8-17(22)19(15,2)10-18(23)20(14,16)24/h4,6,9,15-16,18,23-24H,3,5,7-8,10H2,1-2H3/t15-,16+,18-,19+,20-/m0/s1
4.3 InChlKey
YPDHFEHZJBPTTJ-ZRSLWSEBSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC2=C(C=C1)[C@@]3([C@H](CC2)[C@@H]4CCC(=O)[C@@]4(C[C@@H]3O)C)O
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
