3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
-1.3506 2.8686 1.4795 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5461 2.7089 -0.1826 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9431 -2.7624 2.0362 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6109 -1.7495 2.2939 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3959 -0.0190 1.0505 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0980 1.0060 -0.0700 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4063 0.8137 0.2192 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1858 0.2372 -0.9863 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7017 -0.3836 -0.4543 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2547 -0.3542 -0.7280 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6110 0.2131 -0.3822 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0254 0.4230 0.4046 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6132 -1.1495 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8951 -1.0821 -1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8616 1.5821 1.1370 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2650 2.0023 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3539 1.7322 0.8454 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7118 1.5599 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7690 -1.8357 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1326 1.1289 -2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2909 -0.5006 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7605 -0.0118 -1.3542 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5650 0.3171 -2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1859 -2.0098 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2559 -1.6310 1.2262 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1076 0.0378 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5660 -1.3363 -2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2129 -0.9711 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5173 -0.8344 1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2008 1.7086 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4669 0.0878 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5605 -1.0181 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6082 -0.5858 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0111 0.7086 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 -1.8360 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0639 -1.6075 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0541 -0.5692 -2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2565 -2.1071 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7141 0.9322 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1377 2.2374 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0234 2.9027 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8637 2.1348 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2160 2.3301 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2721 1.4467 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1125 -2.4951 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7295 -2.2113 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6116 2.1011 -2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6342 0.6529 -3.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1097 1.3343 -2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3512 -0.9099 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7317 0.0634 2.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7968 0.7904 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0964 1.2997 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2143 -0.2880 -2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6442 0.4466 -2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8700 -1.3774 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5051 -3.0482 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2832 -1.3361 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8287 3.1746 2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9218 -0.1437 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2830 1.0503 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1020 3.5248 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2233 -2.1431 -1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8917 -1.2267 -2.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5186 -1.6640 -2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5906 -3.4583 1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4279 -0.8185 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1515 -1.9931 0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4564 -1.6690 2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 59 1 0 0 0 0
2 17 1 0 0 0 0
2 62 1 0 0 0 0
3 25 1 0 0 0 0
3 66 1 0 0 0 0
4 29 1 0 0 0 0
4 69 1 0 0 0 0
5 29 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 18 1 0 0 0 0
11 22 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 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
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 24 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1
4.3 InChlKey
DKPMWHFRUGMUKF-CRKPLTDNSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)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]2[C@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)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
