3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
3.4155 -2.1816 0.8031 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9940 -1.4139 -1.7350 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1811 0.4976 -1.3304 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6001 -0.6557 0.1045 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8828 0.6673 0.5898 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6579 0.8140 0.2074 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3837 -0.5377 0.5525 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1025 -0.5253 -1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7156 -1.8966 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2165 0.5090 -1.2055 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9748 -0.8275 0.8478 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7364 1.9379 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7234 -1.7202 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9430 -0.5034 0.4635 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2980 1.9255 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5932 1.8854 -0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9229 0.0201 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8401 1.2359 -1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4917 0.6733 1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8205 2.0075 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5727 -1.7981 1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4476 -0.4041 -0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1934 0.2909 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8675 0.5823 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1829 -0.7097 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3429 -0.2175 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5112 -1.4775 -1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6942 -2.1612 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 -2.7622 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8648 0.5166 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9286 -0.5011 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1370 2.8517 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4172 2.0717 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2463 -2.6580 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 -1.5937 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8957 2.9118 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0330 1.7479 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9846 2.1593 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3799 2.6469 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5834 0.4461 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8623 1.5316 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2349 2.1130 -1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3426 0.4533 2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5759 0.7824 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1245 2.3872 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1785 2.7499 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6663 -1.7155 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3545 -2.6841 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2234 -1.9971 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9379 -2.6684 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6355 -0.0993 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8121 0.9084 -0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3223 -1.3406 -2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 50 1 0 0 0 0
2 22 1 0 0 0 0
2 53 1 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 30 1 0 0 0 0
11 17 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 23 2 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5R,9S,10S,13R,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C20H30O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18-,19-,20-/m1/s1
4.3 InChlKey
GVGJRXSJJHLPGZ-DZAVYMGKSA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4O)(C)C(=O)O
4.5 lsomeric SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@@H]4O)(C)C(=O)O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 豨莶草 |
Siegesbeckiae Herba |
- |
7. 相关靶点
8. 相关疾病
