3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
1.8327 -1.4460 2.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6949 2.0183 -0.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8597 2.4522 2.4527 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4050 1.4233 2.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2376 -0.1191 1.0510 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2421 -1.1832 -0.2840 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2607 -0.9764 0.0559 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0486 -0.2498 -1.0692 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8690 0.2470 -0.5435 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4016 0.1868 -0.9090 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0608 -1.9860 0.7841 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4695 -0.2706 -0.4472 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1677 -0.5408 0.2339 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4585 1.1537 -1.2873 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0499 1.0872 -1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1562 -2.1781 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5821 -1.9309 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5948 -1.6938 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0421 1.5953 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0262 -1.0169 -2.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2832 0.3029 1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6208 0.0998 -1.3716 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6285 -0.5654 -2.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1144 2.4214 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6918 -3.4806 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8894 1.6786 1.2581 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9633 -0.0152 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4020 1.5033 -1.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0376 0.8429 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3391 0.6402 1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3027 -1.7565 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2949 -0.3386 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7791 0.7997 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4506 0.4184 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2015 -0.7049 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8910 1.6463 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 2.1148 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2023 0.6909 -2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0486 -2.4973 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9317 -3.0317 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8183 -2.5812 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1190 -2.3573 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0958 -2.3785 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1690 -1.6959 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5258 2.1667 -1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0690 1.4708 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0128 -1.1753 -2.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4920 -2.0047 -2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5586 -0.4651 -3.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3201 0.4508 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9026 -0.2239 2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6811 -0.6009 -2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2235 -0.0065 -3.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6995 -0.7003 -2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1761 -1.5596 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6048 3.3804 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1104 2.6803 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7416 -3.6597 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6613 -3.9235 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4261 -4.0404 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9386 1.5648 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5376 -0.5257 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3221 2.8895 -0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7784 0.2722 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1585 -1.0643 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0449 2.2204 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7465 1.4871 -2.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3533 1.8985 -2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2671 3.3129 2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2515 0.5809 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9560 1.9041 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2486 1.2995 2.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 62 1 0 0 0 0
2 14 1 0 0 0 0
2 63 1 0 0 0 0
3 26 1 0 0 0 0
3 69 1 0 0 0 0
4 30 1 0 0 0 0
4 72 1 0 0 0 0
5 30 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 32 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 15 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 17 1 0 0 0 0
11 25 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 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 26 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 27 1 0 0 0 0
22 28 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 26 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
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
27 29 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 30 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-7,10,13-trimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C25H42O5/c1-14(5-8-21(28)29)17-6-7-18-22-19(12-20(27)25(17,18)4)23(2)10-9-16(26)11-15(23)13-24(22,3)30/h14-20,22,26-27,30H,5-13H2,1-4H3,(H,28,29)/t14-,15+,16-,17-,18+,19?,20+,22+,23+,24-,25-/m1/s1
4.3 InChlKey
YSLVYCWXAPPBIQ-HQQQGJIFSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)(C)O)O)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](CC3[C@H]2[C@](C[C@H]4[C@@]3(CC[C@H](C4)O)C)(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
