3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 53 0 0 0 0 0 0 0999 V2000
2.9561 -2.7554 0.7174 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0788 -3.5605 -1.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0969 3.0949 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4243 3.0064 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8943 2.4336 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9712 1.5918 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4181 2.6218 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 0.8576 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5825 1.9479 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9063 -0.5272 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9285 2.1218 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0600 -1.5197 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0886 1.4281 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6781 -1.7763 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4167 1.6940 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8391 -2.7686 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5792 1.0394 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4947 -3.0433 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6625 -2.7948 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9407 -3.0916 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2162 2.6843 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8676 4.1596 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1749 3.5967 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3014 3.4855 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0851 1.3604 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7866 2.8455 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8880 1.6652 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2549 1.0198 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3214 2.1995 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6265 3.6922 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3863 0.7585 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9923 1.4599 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3703 0.8766 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6592 2.3572 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8735 -0.4088 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1238 -0.9651 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1456 3.1936 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8503 1.7288 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6058 -2.4695 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9490 -1.1647 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1463 1.7901 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 0.3487 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1200 -0.8360 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8012 -2.1510 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3726 1.3113 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5966 2.7735 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7269 -2.3907 1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3787 -3.7205 0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4459 -0.0458 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5179 1.2402 -0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6711 1.4270 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4992 -3.4718 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6866 -2.3706 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8332 -2.9313 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 54 1 0 0 0 0
2 20 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 19 2 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
19 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-octadec-2-enoic acid
4.2 InChl
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/b17-16+
4.3 InChlKey
LKOVPWSSZFDYPG-WUKNDPDISA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCC=CC(=O)O
4.5 lsomeric SMILES
CCCCCCCCCCCCCCC/C=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 |
| 龟板 |
Tortoise plastron |
Plastrum Testudinis |
| 木瓜 |
fruit of Common Floweringquince |
Fructus Chaenomelis |
| 沙苑子 |
Flatstem Milkvetch Seed |
Semen Astragali Complati |
| 柿叶 |
Persimmon Leaf |
Diospyros kaki |
| 薏苡仁 |
seed of Jobstears |
semen coicis |
| 云芝 |
Coriolus versicolor |
Polysaccharidum Versicolor |
7. 相关靶点
8. 相关疾病
