3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
5.7142 2.9203 -0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2859 2.9267 0.2843 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1368 0.8647 0.7089 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 -0.9856 -0.3640 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1955 -0.5087 0.8925 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2855 -0.9038 0.8797 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9619 -0.2625 -0.3751 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4998 -0.5849 -0.4405 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3743 -0.4841 0.0010 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3238 -0.2998 -1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1861 -0.5872 -1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0788 -0.9758 2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1821 -0.1374 0.8968 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9912 -0.4779 2.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5123 -0.8375 1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4936 -0.7463 2.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2185 0.1363 -1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9430 -2.5216 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5240 -1.0178 -0.8413 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7440 -2.1016 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2695 1.3931 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2456 1.6517 -1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8558 2.0431 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8657 -0.4597 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2933 -0.6813 -2.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9286 1.0687 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2303 1.5690 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2237 0.5939 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3578 -1.9943 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8613 0.8246 -0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3396 0.6103 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4694 0.7865 -1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7592 -0.6261 -2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3335 -1.6345 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5819 0.0131 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9354 -0.3667 2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8707 -2.0175 2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2178 -0.5077 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5657 -1.0218 3.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8092 0.5855 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0523 -1.7781 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0549 -0.0516 2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9559 -0.3579 3.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6631 -1.8295 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7757 -0.1452 -2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2599 -0.2146 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4412 -2.8086 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0696 -2.9294 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4469 -3.0542 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5927 -2.1092 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3925 -2.4272 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8148 -2.3337 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2515 -2.7276 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9069 1.6401 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 1.8544 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2450 2.0881 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8529 2.0725 -2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6794 -0.8420 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0706 -0.8532 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9241 0.3383 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6216 -1.3960 -2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2366 -0.7610 -2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1427 1.4937 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8375 1.4696 -1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1295 3.2585 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 27 1 0 0 0 0
2 65 1 0 0 0 0
3 27 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 22 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 23 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 27 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1
4.3 InChlKey
KIQFUORWRVZTHT-OPTMKGCMSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)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
