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
-3.9187 -2.7450 -0.9316 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 2.7194 -3.2915 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4548 0.8910 -1.9436 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8551 -1.1864 1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5285 -1.8334 1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2855 -0.0481 2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1089 -2.9880 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6260 0.5677 1.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 -2.6975 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4817 1.9397 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0178 -1.7462 -0.4464 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5460 2.7152 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6272 -0.3540 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9702 2.7374 -1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7321 -2.3617 -1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4276 2.0155 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7046 -1.8935 -1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0118 1.9198 1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6371 -0.0444 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5184 -2.2258 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2970 1.6088 2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5440 1.0139 1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9951 1.9956 -2.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6391 -1.9535 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7730 -0.7944 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6168 -2.2148 2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7393 -1.0716 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5193 0.7365 2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3428 -0.4219 3.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2224 -3.4683 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8837 -3.7654 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5967 0.9861 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8796 1.3733 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4233 -0.1811 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7740 -2.7562 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3397 1.6668 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0398 0.9965 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8690 -1.9388 0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3488 3.0640 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0679 3.6250 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1456 -0.3106 -1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8219 0.3831 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1180 2.9700 -2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4244 3.6757 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7234 -2.1735 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8322 2.9641 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1437 2.2156 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2622 1.6047 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7472 -1.7188 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4852 -0.7157 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5025 -2.3910 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5361 1.0681 2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3133 1.1576 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0657 -2.5856 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9799 2.2528 -3.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 54 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 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 15 2 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 38 1 0 0 0 0
12 18 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 19 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 20 1 0 0 0 0
15 45 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 2 0 0 0 0
17 49 1 0 0 0 0
18 21 2 0 0 0 0
18 48 1 0 0 0 0
19 22 2 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,8Z,11R,12E,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1
4.3 InChlKey
GCZRCCHPLVMMJE-WXMXURGXSA-N
4.4 Canonical SMILES
CCCCCC=CC=CC(CC=CCC=CCCCC(=O)O)O
4.5 lsomeric SMILES
CCCCC/C=C\C=C\[C@@H](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
