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
-4.1482 -1.2429 0.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7452 4.3345 1.3352 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9427 3.7985 -0.7173 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1986 -0.0339 -0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0882 -0.0326 -1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5789 0.0709 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6676 -0.1573 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7064 0.0725 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3058 0.9775 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9714 0.9174 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5975 1.4666 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5482 0.2653 -0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8667 -0.3019 2.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5708 2.3364 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5895 -0.5688 -2.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5325 -0.4925 2.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8456 -2.1782 -1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8308 -1.6576 -2.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9014 -2.7888 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2758 -1.5804 2.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4574 -3.2339 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0370 -3.5073 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6573 3.5367 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0648 0.7990 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2410 -0.8759 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1595 0.8834 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6363 0.9874 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7369 -0.7766 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9568 -0.1544 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5539 -1.1303 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6713 0.1898 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5908 0.8995 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7360 -0.8642 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3235 1.9645 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2531 -1.9856 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7521 1.8639 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5812 1.1140 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8867 2.0897 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2963 -0.3366 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5661 0.6306 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5188 -0.1440 2.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2659 -1.1913 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5835 2.7039 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2413 1.7352 1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2695 -0.2567 -2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9487 0.2866 3.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4078 -1.3577 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0165 -2.6288 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9337 -2.2061 -3.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4306 -3.5113 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1325 -2.5506 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2595 -1.6147 2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2658 -3.8369 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5389 -4.2896 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1646 5.1217 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 35 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
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 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 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 2 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
11 12 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 15 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 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)-18-hydroxyicosa-5,8,11,14-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-
4.3 InChlKey
PPCHNRUZQWLEMF-XBOCNYGYSA-N
4.4 Canonical SMILES
CCC(CCC=CCC=CCC=CCC=CCCCC(=O)O)O
4.5 lsomeric SMILES
CCC(CC/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
