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
0.0766 -2.8929 2.0237 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1890 -0.1755 -0.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3103 1.1023 -1.0148 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5064 -1.9574 -2.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0922 -1.6695 -0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0545 -1.9912 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7322 -0.8223 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8462 -0.7668 -2.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7060 -2.8719 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5766 -1.7427 1.3418 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2164 -1.0753 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6474 -0.2376 -2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2335 -2.5434 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3666 -0.5005 2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5850 0.9985 -1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6917 2.0078 -1.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8816 0.0659 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3991 0.5526 1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2866 3.3248 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1249 2.9678 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5274 1.7155 2.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4692 3.7339 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2881 2.7778 2.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7734 -2.7697 -2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3080 -2.3383 -2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8559 -0.8876 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3088 -1.2540 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6029 -2.2174 1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1313 -2.8995 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6320 0.0984 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2227 -0.6425 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5118 -1.0916 -3.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6067 0.0002 -3.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5239 -3.2780 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9517 -3.6629 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0182 -1.6670 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7360 -1.2166 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3367 -1.9795 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2078 -0.8990 -2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4309 -2.1699 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6582 -3.4372 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0159 -1.7797 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9073 -0.4811 3.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3353 1.2808 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9530 2.1922 -2.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5925 1.6246 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9482 0.5189 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8642 -2.7357 2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7792 4.0112 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5243 2.0087 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0164 3.5343 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0288 1.7269 3.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1136 4.7306 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2983 3.6071 3.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6114 0.5745 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 48 1 0 0 0 0
2 17 1 0 0 0 0
2 55 1 0 0 0 0
3 17 2 0 0 0 0
4 5 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 9 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 2 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 18 2 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
19 22 2 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 2 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m0/s1
4.3 InChlKey
KGIJOOYOSFUGPC-CABOLEKPSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCC=CC=CC(CCCC(=O)O)O
4.5 lsomeric SMILES
CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](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
