3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 41 0 0 0 0 0 0 0999 V2000
-5.3093 -0.9785 -0.1249 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8055 -0.6711 1.5558 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2611 2.7030 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8534 1.7320 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5124 1.9995 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1110 2.4311 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2050 1.0402 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2674 1.5035 0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4755 0.4101 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8080 0.7155 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3035 -1.5790 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8571 -2.0770 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8129 -0.6253 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5866 -2.8327 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1785 -0.4530 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1473 -3.3183 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5370 3.3150 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1130 3.3903 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1082 1.1140 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4927 1.0565 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2304 2.7715 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2459 1.4498 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4658 3.1443 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 3.0276 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4453 1.5831 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5175 0.2346 0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9325 0.8712 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0857 2.1162 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1687 1.1987 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2239 -0.2104 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2142 1.2723 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4473 -1.1572 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9683 -2.4537 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6469 -2.7362 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1706 -1.2272 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2189 -1.0896 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2626 -3.6918 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7813 -2.1842 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5527 -2.4776 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0791 -3.9980 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0254 -3.8554 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7872 -1.5491 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 42 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 2 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-tetradec-9-enoic acid
4.2 InChl
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-
4.3 InChlKey
YWWVWXASSLXJHU-WAYWQWQTSA-N
4.4 Canonical SMILES
CCCCC=CCCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCC/C=C\CCCCCCCC(=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 |
| 槟榔 |
areca seed |
semen arecae |
| 薄荷 |
Mentha, Peppermint |
herba Menthae |
| 大草寇 |
Beautiful Galangal |
Alpinia speciosa |
| 旱芹 |
Wildcelery |
Apium graveolens |
| 回回苏叶 |
- |
- |
| 箭紫苏叶 |
Acute Common Perilla Leaf |
Perilla frutescens var. acuta [Syn. Perilla frutes |
| 莲须 |
Lotus stamen |
Stamen Nelumbinis |
| 辽细辛 |
Manchurian Wildginger |
Asarum heterotropoides var. mandshuricum |
| 猕猴桃根 |
Actinidia Chinensis Planch |
- |
| 南鹤虱 |
Fructus Carotae |
- |
7. 相关靶点
8. 相关疾病
