3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
0.4465 -1.2944 -1.3660 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7362 -2.8566 0.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2951 -2.7637 0.8405 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1340 -0.6542 0.8942 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9393 0.9463 -0.4793 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1829 0.6720 0.8428 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2996 1.0615 0.7775 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9864 0.2484 -0.3663 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5255 0.5620 -0.4653 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3624 0.5217 -0.0279 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2925 0.1051 -1.6007 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2207 0.3890 -1.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0630 1.3238 1.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1974 0.3122 0.9274 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9974 0.8302 2.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4979 1.1323 1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4997 1.0919 2.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9240 2.4400 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2550 -0.3198 -1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5075 0.9058 -0.9535 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7704 2.0319 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2837 -1.1804 1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2808 -1.8027 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8795 -2.0001 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8534 0.4551 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2768 0.3140 -2.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9257 -1.0446 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2312 -1.4269 0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2154 -0.4050 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3710 2.1321 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9011 -0.8077 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3398 -0.5687 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7195 0.3105 -2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6402 -0.3211 -2.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3686 1.3900 -2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9320 0.8545 2.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8365 2.3901 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2332 0.6781 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5656 1.4914 2.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8148 -0.1939 2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0143 2.0989 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0629 0.4658 2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9550 0.8408 3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6684 2.1666 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0886 2.8352 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4298 3.0885 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4208 2.5846 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8222 -0.1793 -2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2969 0.0227 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5700 1.9961 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8404 2.2709 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2695 2.7578 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4291 2.2114 -1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9148 -1.3003 2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3063 -1.6130 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2810 -2.2461 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8954 -2.3343 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0482 -1.5556 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6640 0.7255 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0568 1.0200 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9154 -0.7177 -2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6033 0.9328 -2.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2195 0.3014 -2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1438 -1.3574 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8355 -1.6180 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1413 -3.0196 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 58 1 0 0 0 0
2 24 2 0 0 0 0
3 28 1 0 0 0 0
3 66 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 23 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 25 1 0 0 0 0
20 26 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 24 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
25 27 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 28 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-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/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,21+,23+,24-/m1/s1
4.3 InChlKey
WMUMZOAFCDOTRW-OVEHVULHSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(=O)C4)C)O)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)O)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
