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
-0.5775 1.6223 -1.7510 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2029 -0.4767 -0.5447 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9882 -1.4597 1.1091 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8461 -2.6410 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4153 -2.1129 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6029 -2.0047 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3123 -2.7886 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7337 1.3941 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8229 0.3738 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0124 -2.5062 1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7444 -2.2918 -1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2621 3.0675 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8759 2.7947 -0.9972 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4962 1.2647 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0803 0.4430 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3947 2.0096 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0604 -1.9388 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9560 -0.7339 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2256 2.7066 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1721 0.5941 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0540 1.6505 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0995 -0.6137 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3390 1.6472 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8161 -3.7293 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3882 -2.4627 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1351 -2.2886 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4405 -1.0286 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5723 -0.9145 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0796 -2.2387 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2196 -2.5896 -2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3207 -3.8751 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1534 2.4000 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4729 1.2576 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1109 0.5072 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4007 -0.6376 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1786 -3.3839 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3152 -2.5172 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2437 -2.7770 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7721 -1.2099 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0774 4.0242 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1920 3.1968 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9195 3.6258 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4977 0.5345 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8022 0.3091 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5494 1.4259 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4436 1.8571 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0493 -2.3627 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0392 -0.7769 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7496 -0.8324 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5320 3.6037 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1208 0.7051 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7399 0.7677 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6394 2.5448 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2840 1.7590 -2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8896 -1.1423 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 54 1 0 0 0 0
2 22 1 0 0 0 0
2 55 1 0 0 0 0
3 22 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 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 9 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 17 2 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 19 1 0 0 0 0
13 42 1 0 0 0 0
14 16 2 0 0 0 0
14 43 1 0 0 0 0
15 22 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 21 2 0 0 0 0
19 50 1 0 0 0 0
20 23 2 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 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
(5Z,8R,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1
4.3 InChlKey
NLUNAYAEIJYXRB-GTYUHVKWSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CC=CC(CC=CCCCC(=O)O)O
4.5 lsomeric SMILES
CCCCC/C=C\C/C=C\C=C\[C@@H](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
