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
0.4065 -2.6736 2.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1243 2.3531 2.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2201 1.8730 3.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1528 0.2561 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6707 1.0768 -2.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1073 -1.2570 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7018 2.5866 -1.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5520 -2.0514 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4112 -3.3530 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1982 3.4090 -3.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7969 -2.9866 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3613 -2.4555 0.7199 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4199 2.0537 1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1445 2.2088 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0234 -2.7901 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0771 2.3245 1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6110 1.9251 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8192 0.0391 -1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3243 0.9987 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9115 -1.9606 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0738 -1.4224 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2383 -2.3091 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7858 2.1547 2.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1791 0.5547 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5355 0.4993 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6457 0.7768 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2935 0.8416 -3.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1007 -1.5134 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7789 -1.5007 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7287 2.8933 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0950 2.8242 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5453 -1.8530 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2484 -4.4003 0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3213 -3.3384 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1589 3.1575 -3.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2464 4.4770 -2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8057 3.2267 -4.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1936 -3.5083 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5814 -1.3963 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5771 1.0372 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8605 2.7359 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0314 3.2405 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6630 1.5714 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 -3.8290 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5192 1.6233 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2465 3.3485 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1444 2.5527 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 0.2039 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3463 0.2837 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3886 0.9385 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5937 -0.9293 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2304 -3.6152 2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0574 -1.7856 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5639 -3.3375 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5739 2.2413 3.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 52 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
6 29 1 0 0 0 0
7 10 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 11 2 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
10 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
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 20 2 0 0 0 0
15 44 1 0 0 0 0
16 23 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 2 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 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,10E,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+
4.3 InChlKey
ZNHVWPKMFKADKW-VXBMJZGYSA-N
4.4 Canonical SMILES
CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)O
4.5 lsomeric SMILES
CCCCC/C=C\CC(/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
