3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 1 0 0 0 0 0999 V2000
2.1149 -4.1783 0.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8523 2.9410 -1.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9301 3.9650 -2.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0966 -2.1229 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0123 -0.5965 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9571 -2.7604 0.1350 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1736 -0.0526 1.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8971 -2.2690 -1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1213 1.4627 2.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8592 -1.6680 -1.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5820 2.8922 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4837 -1.3590 -1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2392 2.1624 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8876 2.5182 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6847 2.5459 1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4324 -2.5090 -1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7397 0.7504 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7438 1.9474 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6082 -2.0685 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3826 -2.8322 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5080 -0.3940 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0278 -1.5950 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5301 3.2203 -1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1059 -2.5762 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0591 -2.4017 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0586 -0.3200 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0377 -0.1338 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0187 -2.5676 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1444 -0.4871 2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1276 -0.3464 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7945 -2.4281 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1913 1.7897 2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9581 1.8287 2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1856 1.9292 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9864 -1.3877 -2.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1234 2.6604 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6682 3.9773 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8920 -0.4916 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3337 -1.0406 -0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1337 1.0795 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7220 2.4133 2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3438 -4.5517 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4416 2.7881 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9775 1.4395 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8787 3.4229 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3682 -3.1016 -2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7235 0.4584 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2261 1.0328 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7219 2.3830 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4151 -2.7480 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9330 -1.2289 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0217 -3.6879 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5750 -0.2254 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7374 -2.3163 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2600 3.4041 -2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 42 1 0 0 0 0
2 23 1 0 0 0 0
2 55 1 0 0 0 0
3 23 2 0 0 0 0
4 5 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
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 2 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 23 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 20 2 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 2 0 0 0 0
21 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
(5Z,8Z,11Z,14Z)-16-hydroxyicosa-5,8,11,14-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14-
4.3 InChlKey
JEKNPVYFNMZRJG-UFINWASNSA-N
4.4 Canonical SMILES
CCCCC(C=CCC=CCC=CCC=CCCCC(=O)O)O
4.5 lsomeric SMILES
CCCCC(/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)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
