3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 0 0 0 0 0 0999 V2000
6.5366 2.2112 -0.5287 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6242 -3.0901 -2.0706 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2850 -2.2032 -0.7934 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3813 0.1757 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0378 -1.2311 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8273 0.5430 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5866 -1.6318 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1908 1.9215 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2679 -3.0344 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6289 0.4626 -1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7463 -3.3460 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0944 1.8315 -1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4159 -2.3334 2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8069 -0.7289 -2.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8885 2.9801 -1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0264 -1.9225 2.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3851 3.2855 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5680 3.6239 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7155 0.5956 1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5077 -0.6766 2.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7072 2.8947 1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4271 1.7332 2.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3256 -2.0605 -1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2240 0.2256 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 0.9037 -0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2272 -1.2858 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7136 -1.9550 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5148 -0.2007 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9873 0.5177 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4065 -1.5686 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9080 -0.9046 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1000 1.9546 -1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5448 2.6909 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4846 -3.8343 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6627 0.3517 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6875 0.4298 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5389 -4.3896 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1505 1.8927 -3.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0261 1.9112 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5909 -2.7990 3.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1001 -1.4820 2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8105 -0.7368 -3.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7763 -0.6199 -1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7747 3.2874 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7550 -2.7307 2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6970 2.5871 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7922 4.2091 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2016 4.4459 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7394 3.0944 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5078 0.7812 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2522 0.4845 2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5899 -0.5788 1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2147 3.6548 2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7080 1.6115 3.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9678 -3.9598 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 49 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
9 11 2 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 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 23 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 2 0 0 0 0
15 44 1 0 0 0 0
16 20 2 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 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)-20-hydroxyicosa-5,8,11,14-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-
4.3 InChlKey
NNDIXBJHNLFJJP-DTLRTWKJSA-N
4.4 Canonical SMILES
C(CCC=CCC=CCC=CCC=CCCCC(=O)O)CCO
4.5 lsomeric SMILES
C(CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)CCO
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
