3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 51 0 0 0 0 0 0 0999 V2000
-2.6019 3.2317 -0.6969 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0060 2.0563 -1.8142 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3338 -2.6298 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4519 -2.6407 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8289 -2.3916 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0236 -2.9315 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1265 -1.0300 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9046 -2.8301 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6169 -0.7810 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8469 -1.5326 -1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9195 0.5838 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2205 1.6528 1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5555 1.7160 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5470 0.8923 1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 -0.4767 -1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7646 -0.4333 -0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7746 2.4683 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5215 1.5689 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0626 0.9769 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4425 2.5302 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9631 -1.8631 1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2242 -3.5921 1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5323 -1.6658 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8324 -3.3881 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2180 -3.1884 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3605 -2.4680 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1202 -3.9368 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3856 -2.2280 1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6084 -0.9433 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7304 -0.2390 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9398 -3.0595 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6181 -3.6302 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0077 -1.5558 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1601 -0.8784 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0783 -1.4592 -2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5990 1.3825 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9947 0.6945 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4055 0.7142 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3865 2.6691 2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5519 1.1517 2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3829 0.6975 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2116 2.2089 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3379 -0.1467 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9864 0.8740 2.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5197 0.3832 -2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5929 -1.0908 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6738 -0.8181 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4610 1.9733 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6047 3.4956 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8003 2.5943 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7516 1.5483 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0495 3.2979 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 52 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 15 2 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 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 17 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 2 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6Z,9Z)-octadeca-6,9-dienoic acid
4.2 InChl
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,12-13H,2-8,11,14-17H2,1H3,(H,19,20)/b10-9-,13-12-
4.3 InChlKey
ZMKDEQUXYDZSNN-UTJQPWESSA-N
4.4 Canonical SMILES
CCCCCCCCC=CCC=CCCCCC(=O)O
4.5 lsomeric SMILES
CCCCCCCC/C=C\C/C=C\CCCCC(=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 |
| 马尾莲 |
root and rhizome of Manyleaf Meadowrue |
Radix et Rhizoma Thalictri |
7. 相关靶点
8. 相关疾病
