3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 0 0 0 0 0 0999 V2000
-8.5125 -1.0441 0.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8908 -2.3472 -0.3768 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6815 0.6754 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7503 1.8845 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1052 0.9504 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3205 1.6025 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9878 -0.2942 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5676 2.8393 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6693 -0.6751 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2510 -0.4047 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8777 -2.1190 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4080 -0.0620 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0422 1.0380 1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2826 -2.4549 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9782 2.5545 -1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6311 1.3226 1.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4517 -3.9114 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2734 -1.2919 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9250 2.0818 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6851 1.7954 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4312 -2.1400 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7147 0.3585 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2589 -0.1615 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7293 2.2090 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1642 2.7178 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0763 1.2651 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5398 1.7768 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0871 0.7649 -0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3350 1.2871 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0203 -0.6023 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5346 -1.1262 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5146 3.2362 0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1813 3.6456 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8906 0.0062 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3892 -0.4498 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0267 -1.0931 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5382 -0.6344 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6352 -2.7938 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1554 -2.3385 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8786 0.7425 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3761 0.2296 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3955 1.7470 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6916 1.2188 2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0139 -2.2178 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5184 -1.8164 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2265 2.7241 -2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3707 1.1089 2.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2620 -4.5761 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7590 -4.1759 -1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4714 -4.0923 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9013 1.8954 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6973 1.9434 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3775 -1.8119 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0484 -2.9834 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6089 -2.4358 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 15 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 18 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 19 2 0 0 0 0
15 46 1 0 0 0 0
16 20 2 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (9Z,11Z)-octadeca-9,11-dienoate
4.2 InChl
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h8-11H,3-7,12-18H2,1-2H3/b9-8-,11-10-
4.3 InChlKey
KVIWYYOMPLJRMC-XESWYYRISA-N
4.4 Canonical SMILES
CCCCCCC=CC=CCCCCCCCC(=O)OC
4.5 lsomeric SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)OC
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
