3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 1 0 0 0 0 0999 V2000
-1.3225 -3.5805 0.4281 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7646 1.0996 -1.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7049 1.9417 -0.6058 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1022 -2.0417 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5446 -0.5806 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6132 -2.1930 0.2561 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0341 -0.4502 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2371 -1.4965 1.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4566 0.9835 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2770 -0.5628 1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0740 0.1057 2.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8510 1.4954 1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0341 1.0393 2.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0645 1.9582 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1961 2.6408 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0778 -0.7479 -2.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2912 2.8472 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1935 0.8884 -1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6450 -0.3173 -2.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3323 -1.4585 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7822 -0.7723 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5183 -1.4558 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9967 0.6573 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7074 -2.5412 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3121 -2.5811 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9594 -0.1000 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3306 -0.0290 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0052 -1.8309 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6215 -0.8659 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2700 -1.0025 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7818 -1.7890 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5434 -4.0313 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2428 -0.2986 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4736 -0.1619 3.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1093 0.6553 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8097 1.8538 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2295 1.5081 3.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9480 1.5591 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4410 2.5880 -2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6405 3.3653 1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2779 -1.4481 -2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7554 0.0973 -2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7841 3.7058 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1414 1.1121 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9402 -1.0313 -2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0273 2.0357 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5207 -2.0334 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8512 -0.7909 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6247 -1.3839 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5874 -2.0034 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2401 1.3307 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9483 0.7151 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9792 1.0204 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 32 1 0 0 0 0
2 9 1 0 0 0 0
2 46 1 0 0 0 0
3 9 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
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 2 0 0 0 0
8 31 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
11 13 2 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 2 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid
4.2 InChl
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m1/s1
4.3 InChlKey
FTAGQROYQYQRHF-GHWNLOBHSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CC=CC(CCCC(=O)O)O
4.5 lsomeric SMILES
CC/C=C\C/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
