3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 41 0 1 0 0 0 0 0999 V2000
-4.3268 -0.4002 -1.0632 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2180 -0.4290 -0.1544 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4025 0.8777 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1425 0.9624 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4240 2.2674 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8329 2.4340 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7234 1.3006 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8097 -0.4756 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3949 -1.6456 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6131 0.7758 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4281 3.8116 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5435 -0.2941 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3138 -1.6197 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1420 -2.7167 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0296 -2.2900 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3760 -2.5586 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1187 0.9857 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0576 1.7371 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4171 0.9141 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4915 0.1057 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9901 3.1509 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3464 1.6530 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1264 0.4857 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5072 -1.3152 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0469 -0.5655 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3995 0.4269 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9709 -1.6436 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2205 1.5886 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0039 0.4039 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 3.8860 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6830 4.0285 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7405 4.5923 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8485 -1.2109 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5092 0.0756 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5195 -2.8194 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5339 -3.5271 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6140 -2.8445 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2112 -2.9949 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2631 -1.5876 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2952 -2.0354 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0159 -3.0988 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6354 -3.2888 0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 33 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 6 2 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 14 2 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 2 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 35 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
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
4.2 InChl
InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11-
4.3 InChlKey
FQTLCLSUCSAZDY-KAMYIIQDSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCCC(C)(C=C)O)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C\CCC(C)(C=C)O)/C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 大叶钩藤 |
Largeleaf Gambirplant |
Uncaria macrophylla |
| 凤尾茶 |
- |
Elsholtzia bodinieri |
| 花椒 |
Pricklyash Peel |
Pericarpium Zanthoxyli |
| 枇杷叶 |
Loquat Leaf |
Folium Eriobotryae |
| 紫苏 |
Perilla Frutescens |
- |
7. 相关靶点
8. 相关疾病
