3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 1 0 0 0 0 0999 V2000
-1.4157 3.7804 0.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3447 -0.1711 1.7177 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5020 1.1573 1.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7638 1.0958 -1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2909 2.3582 0.8905 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7868 -0.0820 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6268 1.7857 1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9236 0.8300 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9385 1.8680 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8629 2.0034 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7021 0.1794 -2.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3257 -0.3996 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6151 1.0730 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2187 1.2588 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5446 0.7883 -2.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3837 -0.8197 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3653 -2.6676 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4781 0.6429 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5096 -1.8309 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2843 -2.1400 1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6229 -3.3851 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0114 -2.4661 1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7196 -4.8589 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1757 1.2991 -2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2332 2.0033 -1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 2.1357 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3305 -0.9778 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3833 -0.3459 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8393 2.2403 2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4769 0.7220 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6264 1.6698 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4585 -0.0686 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6660 2.0422 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1689 3.0415 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8829 -0.1336 -3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2780 -0.9244 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9877 -0.6780 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4758 1.3928 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 1.1190 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1854 0.9423 -2.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4357 -0.2992 -2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3006 -2.7439 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1523 -3.6995 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8703 -2.0667 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6151 4.1106 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5770 -1.4605 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0862 -3.3008 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6338 -3.0141 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7071 -2.0350 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3096 -4.9929 1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2022 -5.4231 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2726 -5.2884 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0865 -0.3007 2.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 45 1 0 0 0 0
2 18 1 0 0 0 0
2 53 1 0 0 0 0
3 18 2 0 0 0 0
4 6 1 0 0 0 0
4 8 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 9 1 0 0 0 0
5 26 1 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 18 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 14 2 0 0 0 0
9 33 1 0 0 0 0
10 13 2 0 0 0 0
10 34 1 0 0 0 0
11 15 2 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 2 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,7E,11Z,14Z,17Z)-9-hydroxyicosa-5,7,11,14,17-pentaenoic acid
4.2 InChl
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/b4-3-,7-6-,11-9-,13-10-,17-14+
4.3 InChlKey
OXOPDAZWPWFJEW-IMCWFPBLSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC(C=CC=CCCCC(=O)O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\CC(/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
