3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
4.2431 1.5449 -0.7893 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0721 -1.0404 -1.3730 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7112 -0.5719 0.3273 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9986 1.5270 0.8592 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2417 0.8435 0.5932 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9034 -0.7118 0.5329 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4130 0.4230 -0.4249 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6264 -0.5589 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4570 0.9825 1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4371 0.0017 0.8849 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9147 0.9628 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2261 1.9468 0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3557 0.4320 -0.6029 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0536 1.8485 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8938 0.2837 -0.9094 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2387 -2.0865 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9406 -1.4248 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4540 -1.5899 1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1197 -1.1199 -1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6907 -2.2390 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5527 -0.6631 1.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7414 -0.6276 -1.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2262 1.3263 -1.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9083 0.5111 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8266 0.2903 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2264 0.7247 2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8591 2.0037 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4463 0.1370 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3795 0.3864 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9300 2.0073 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6749 2.9362 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0383 1.9248 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8504 2.3101 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9338 2.4856 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0179 -2.9104 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5958 -2.2372 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1766 -1.6656 2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4702 -2.1631 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0745 -2.5974 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5228 -1.2089 -2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1571 -1.2776 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7839 -3.1907 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3348 -2.3510 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6101 -0.9331 1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0682 -1.3737 2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4801 0.3239 2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7177 -0.2052 -2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0800 -1.4985 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5278 1.2579 -2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2383 1.1753 -2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1907 2.3514 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1509 1.2246 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2987 -1.7080 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3754 -0.4453 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 52 1 0 0 0 0
2 22 1 0 0 0 0
2 53 1 0 0 0 0
3 24 1 0 0 0 0
3 54 1 0 0 0 0
4 24 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 21 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 18 2 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 22 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,5R,9R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
4.2 InChl
InChI=1S/C20H30O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h5,13-14,21,24H,3-4,6-12H2,1-2H3,(H,22,23)/t13-,14+,17-,18-,19+,20+/m1/s1
4.3 InChlKey
QSJIZGQGHYROGD-RCUJSYDTSA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC34C2=CCC(C3)C(C4)(CO)O)(C)C(=O)O
4.5 lsomeric SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34C2=CC[C@H](C3)[C@](C4)(CO)O)(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
7. 相关靶点
8. 相关疾病
