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
1.8179 -3.6257 -1.5548 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7977 2.1560 0.5556 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5556 2.1891 0.9263 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1198 -1.7276 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1311 -0.3330 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7201 -2.3560 -0.9064 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5251 0.2882 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1184 -2.5663 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5494 1.6311 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0624 -2.0524 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6341 -2.2633 2.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6748 -0.9006 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8150 -1.7495 2.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5841 -0.1793 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6215 -1.7359 0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5179 1.9063 -1.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0268 -1.4145 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3766 -0.4438 -2.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4559 0.4856 -2.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7617 2.0876 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1957 4.0120 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0744 3.0112 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5341 3.5805 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8033 -2.3914 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5202 -1.6719 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4443 0.3231 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7561 -0.3877 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0737 -1.7269 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8821 0.4231 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2170 -0.3741 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6884 -3.1780 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9188 -3.9896 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6033 -1.4568 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0780 -2.8724 2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2753 -0.2562 2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0671 -0.2137 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1856 -1.9658 3.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4385 0.6447 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4094 0.1263 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0301 -2.6361 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5542 2.2517 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0451 2.5308 -2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7170 -2.0794 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2555 -1.4366 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 0.2033 -2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8017 3.0276 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1059 1.4572 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8594 4.9114 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3522 4.3371 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4577 3.0502 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9652 2.7512 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4213 3.2606 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2453 4.4122 0.8867 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
(5R,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-/m0/s1
4.3 InChlKey
FTAGQROYQYQRHF-CBVHGRPESA-N
4.4 Canonical SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](CCCC(=O)O)O
4.5 lsomeric SMILES
-
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
