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
-4.1325 -0.5051 -0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3953 0.9075 1.7887 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2226 1.9695 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5941 1.9439 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9376 2.2178 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7986 1.7582 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3058 2.2414 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1395 1.7950 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4273 2.5503 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2380 0.7142 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1500 1.6133 0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9212 0.1398 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5799 -0.5017 2.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2178 -1.6374 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7977 -1.5861 2.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1697 -2.2894 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0841 -2.9022 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8076 -1.7343 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2411 -1.7488 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9035 -2.3249 -1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6402 -1.2745 -2.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9408 -1.3465 -2.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2220 2.7574 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0693 1.0247 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5835 1.1421 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7237 2.8820 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9311 1.4391 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7735 3.1726 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7933 2.5520 -1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6897 0.8102 -1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4710 1.3258 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2988 3.0358 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9715 1.6740 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2716 2.7646 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6506 3.5975 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9494 1.9325 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1718 -0.0872 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8636 -0.2952 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0164 -0.0910 2.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 -1.5894 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1847 -1.6301 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6036 -1.9885 3.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8414 -2.2766 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0586 -3.3455 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8738 -2.9560 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1293 -2.9145 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1432 -3.7895 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2254 -1.3277 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7550 -1.3303 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5530 -3.1704 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1210 -2.7463 -2.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0710 -0.4275 -2.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4119 -0.5627 -3.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5553 -2.1784 -2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 2 0 0 0 0
9 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 2 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 2 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 2 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (8Z,11Z,14Z)-octadeca-8,11,14,17-tetraenoate
4.2 InChl
InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3,6-7,9-10,12-13H,1,4-5,8,11,14-19H2,2H3/b7-6-,10-9-,13-12-
4.3 InChlKey
CYYNBKZVOBNFIP-QNEBEIHSSA-N
4.4 Canonical SMILES
CCOC(=O)CCCCCCC=CCC=CCC=CCC=C
4.5 lsomeric SMILES
CCOC(=O)CCCCCC/C=C\C/C=C\C/C=C\CC=C
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
