3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-0.1128 -1.7623 -1.9607 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8158 0.0867 2.0158 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8629 -0.6896 2.7393 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2569 0.5537 -0.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6841 -2.0887 0.5927 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2321 -0.2633 -0.2988 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5556 1.1218 -0.5689 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7816 1.1722 0.1868 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7754 0.0684 -0.2387 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6698 -0.3585 -0.9513 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5431 0.8433 -0.4523 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2714 -1.4587 -0.5842 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1178 -1.2916 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9864 0.4606 0.6517 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4598 2.2858 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6186 2.4471 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8640 2.1954 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0207 2.0047 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3972 -1.6822 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9442 0.7190 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2019 0.1605 -1.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6316 -0.3146 -2.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7651 -1.7905 0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6244 -0.6122 1.3378 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3003 -0.1476 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3745 -1.6594 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3795 -0.2992 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3695 1.2357 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5365 1.0270 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4842 0.8432 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7152 -2.3554 -0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9899 -1.4037 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7647 -2.1102 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0145 3.2377 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5205 2.3244 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2182 3.2344 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6610 2.8466 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4775 3.0079 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8127 2.3758 -1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7556 2.4016 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2404 2.4486 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 -2.5532 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3265 -1.7580 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0810 0.8428 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6256 1.5375 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8014 1.0502 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -0.7085 -2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3463 0.1938 -2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0135 0.4992 -2.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2533 -1.2492 -2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6386 -0.1789 -2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3123 -2.7245 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8663 -1.8605 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5961 -0.6597 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4440 -2.5561 -2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5301 0.4900 2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1031 -2.0556 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7085 -2.0762 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4276 0.0634 2.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8817 -1.8016 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 55 1 0 0 0 0
2 14 1 0 0 0 0
2 56 1 0 0 0 0
3 24 1 0 0 0 0
3 59 1 0 0 0 0
4 25 2 0 0 0 0
5 26 1 0 0 0 0
5 60 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 22 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 24 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-1-[(3R,5R,8S,9S,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
4.2 InChl
InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19+,20+,21+/m1/s1
4.3 InChlKey
AODPIQQILQLWGS-GXBDJPPSSA-N
4.4 Canonical SMILES
CC12CCC(CC1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O
4.5 lsomeric SMILES
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O
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
