3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-0.0679 1.7963 -1.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8149 0.8550 2.5039 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2089 -0.3521 -0.3753 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0295 1.9735 0.6911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0440 0.2633 -0.1631 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3712 -1.1074 -0.4846 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9678 -1.1767 0.2671 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9622 -0.0677 -0.1300 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5104 0.4055 -0.7457 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3728 -0.8662 -0.4149 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0854 1.4730 -0.4212 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3163 1.2902 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2740 -2.2701 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1398 -0.4540 0.7987 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8114 -2.4454 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6454 -2.1847 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1842 -1.9964 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1676 1.6750 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9250 -0.7963 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4127 -0.1307 -1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5347 0.5691 -2.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6603 1.5086 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9124 0.3685 1.1666 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4476 0.1775 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7701 1.4923 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1702 0.2573 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1999 -1.1887 -1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7228 -1.0471 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2543 -0.8793 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5274 2.3627 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2154 1.3851 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9726 2.1039 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8148 -3.2239 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3789 -2.2889 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9140 -0.1785 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8980 -2.8136 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3962 -3.2548 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5348 -2.3091 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2579 -3.0297 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6863 1.9129 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0116 2.5537 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3490 -2.4037 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9814 -2.3956 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1111 -0.7092 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4469 -1.7274 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0413 0.7312 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5672 -0.1182 -2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9887 -1.0319 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1432 1.5384 -2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5591 0.5190 -2.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9543 -0.2101 -2.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1796 1.3021 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0626 2.4511 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9369 0.0020 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6133 2.5989 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0189 2.2380 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7867 1.3552 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4792 1.5570 2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7023 1.3464 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 55 1 0 0 0 0
2 23 1 0 0 0 0
2 58 1 0 0 0 0
3 24 2 0 0 0 0
4 25 1 0 0 0 0
4 59 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 13 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 12 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 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 40 1 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 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
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
4.2 InChl
InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,17+,19-,20+,21+/m1/s1
4.3 InChlKey
RHQQHZQUAMFINJ-DTDWNVJFSA-N
4.4 Canonical SMILES
CC12CCC(CC1CCC3C2C(CC4(C3CCC4C(=O)CO)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@@H]4C(=O)CO)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
