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
-5.2668 -3.2637 0.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2066 -2.9718 0.2345 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0884 -0.9380 0.7272 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2905 0.8899 0.8550 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1899 0.5216 0.9181 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9473 1.0470 -0.3316 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9202 0.1153 -0.3528 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4148 0.5510 -0.5807 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2161 0.3408 0.7553 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3560 0.5106 0.0205 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0651 0.6031 2.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0601 0.9741 2.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5357 0.9935 1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4940 0.8222 1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1154 -0.2600 -1.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2802 0.4987 -1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0105 0.1184 -1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4930 -1.1483 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5219 1.0500 -0.7971 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9538 2.5884 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4911 2.0375 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3344 -1.7296 -1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1516 -1.8780 -0.1052 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8493 0.4550 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2975 0.7605 -2.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8861 -1.0745 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1739 -1.6140 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3634 1.9684 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2351 -0.5817 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9415 -0.9448 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1983 0.8216 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3034 -0.5801 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6401 1.1760 2.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9771 -0.4547 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9063 0.3586 2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8594 2.0149 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0808 0.7355 2.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6046 2.0845 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0510 1.7477 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0189 0.0107 2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5679 -0.1779 -2.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1009 0.1847 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8014 0.4443 -2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4074 -0.2737 -2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5740 -1.6775 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1429 -1.2297 1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6070 2.1371 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3911 3.0969 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5212 2.9084 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0545 2.9944 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0906 2.7254 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9420 2.2068 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5306 2.3396 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8591 -2.2226 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3783 -2.2585 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1632 -1.4875 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6745 0.8413 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0530 0.8156 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9621 -0.2654 -2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6034 1.4699 -2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2383 0.8875 -2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7929 -3.3410 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0876 -1.5045 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7982 -1.4440 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0411 -3.3289 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 62 1 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 7 1 0 0 0 0
4 11 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 29 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 22 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 23 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 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-[(3R,5R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[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/h11,13,15-21,25H,4-10,12,14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
4.3 InChlKey
FEGCPHIPSRBREU-HVATVPOCSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(C=CC3C2CCC4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C=C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)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
