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
2.9989 0.8182 2.3567 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0602 0.3355 2.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6316 2.5676 2.3563 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7615 0.1451 -1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9277 0.5257 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5765 0.7924 -2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7154 0.2623 1.0717 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6128 2.3206 -2.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4209 2.9144 -2.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3783 -1.2038 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2028 -1.7749 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4515 1.2104 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8006 1.8229 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9181 1.8167 2.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3394 1.2005 -1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 -3.1923 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5393 -0.5388 -1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7776 0.1472 -2.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4010 -3.0071 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2175 -3.7678 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5221 -1.9914 -2.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4632 -3.0427 -1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4279 1.6396 2.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6665 -0.9443 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6855 0.4103 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2040 1.5853 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7986 -0.0109 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6378 0.4378 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5776 0.4471 -3.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8517 0.8177 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5984 2.6912 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5399 2.6775 -2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4093 2.5985 -3.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4661 4.0076 -2.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4794 2.6024 -2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1787 -1.8317 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2331 0.6418 2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4271 -1.1296 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2881 0.1254 0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5375 1.3631 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7087 1.7473 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0162 2.8983 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4067 1.3638 3.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1400 2.8897 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2363 1.6390 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7642 -3.8167 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6755 -0.0689 -2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4086 -0.4037 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2272 -0.2040 -3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2990 -3.5186 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4802 -2.0056 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3217 -4.8431 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5530 -2.2072 -3.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4722 -4.0331 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0917 0.2378 2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 37 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
8 9 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 2 0 0 0 0
10 36 1 0 0 0 0
11 16 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 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,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1
4.3 InChlKey
JSFATNQSLKRBCI-VAEKSGALSA-N
4.4 Canonical SMILES
CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)O
4.5 lsomeric SMILES
CCCCC[C@@H](/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
