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
-1.5758 3.0914 1.0548 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4015 1.1432 1.0093 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7228 2.2273 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8953 0.7215 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2911 2.6990 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5273 -0.1753 0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3038 2.3129 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9782 -1.4300 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6727 -1.6688 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0269 -2.1546 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7494 -0.2846 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1179 2.7922 -0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3091 -3.3399 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7570 0.3881 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7798 -2.0808 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4162 -2.9279 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5472 1.4678 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5067 -2.4714 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8570 -2.5372 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6773 2.2270 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3590 2.5375 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1017 2.7533 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3354 0.4336 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9506 0.5423 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9677 2.3004 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3010 3.7909 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5004 0.0336 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1749 0.0765 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6348 2.7373 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2787 1.2243 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4187 -1.0252 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6953 -2.1539 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7098 -1.8830 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5020 -2.2610 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2975 -1.4403 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6018 -2.5299 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2791 -0.6756 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0368 0.4637 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7896 2.5024 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1142 3.8868 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0562 -4.0398 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7661 -3.9150 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2318 0.8314 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4524 -0.3598 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1957 -2.0478 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8418 -2.9354 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8822 2.2466 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2596 1.9386 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1098 1.0471 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9576 -2.7334 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3964 -2.2478 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9693 2.7416 1.8825 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 9 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 12 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 11 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 15 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 20 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 2 0 0 0 0
15 45 1 0 0 0 0
16 19 2 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 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
(9Z,11Z)-octadeca-9,11-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/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7-,10-9-
4.3 InChlKey
JBYXPOFIGCOSSB-QRLRYFCNSA-N
4.4 Canonical SMILES
CCCCCCC=CC=CCCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCCCC/C=C\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
7. 相关靶点
8. 相关疾病
