3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
-3.4207 0.4096 -2.5022 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9056 -0.1237 -0.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6262 -2.2457 -1.2068 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4336 -2.6336 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1387 -2.0470 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0242 -1.8389 -1.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4926 -2.8941 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4126 -0.9313 2.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2003 -2.3997 1.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6885 -0.3520 3.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5811 1.9869 2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4876 -0.4508 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1037 0.9215 2.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0615 3.1461 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7732 1.9086 -1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6077 2.6086 1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3163 3.1252 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3016 1.9374 -1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5081 1.3851 -1.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4234 -0.6897 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0769 1.2305 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7962 0.1019 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0204 -2.1550 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1793 -2.7156 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2387 -3.6555 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4187 -1.9341 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3581 -1.0414 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8879 -2.3705 -2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2681 -1.7512 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 -3.9735 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3612 -0.8138 2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5420 -0.4206 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6346 -3.0898 2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1432 -0.9815 3.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 1.6164 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1898 2.7868 2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8905 1.2382 3.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8136 3.2798 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1298 4.0381 -1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7275 2.9908 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5915 1.7964 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6341 2.6683 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1214 3.5555 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5471 1.5004 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5851 0.5100 -2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2315 -0.2122 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5101 -0.6506 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6868 1.6833 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9566 -0.2989 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5619 -2.6230 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2385 -2.7050 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7299 1.3080 -2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4094 -3.1909 -1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 52 1 0 0 0 0
2 12 2 0 0 0 0
3 23 1 0 0 0 0
3 53 1 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 12 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 2 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 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
10 13 2 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 35 1 0 0 0 0
11 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 19 1 0 0 0 0
15 21 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 2 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 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 2 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,8Z,11Z,14Z,17Z)-20-hydroxyicosa-5,8,11,14,17-pentaenoic acid
4.2 InChl
InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12-13,15,21H,2,5,8,11,14,16-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-,15-13-
4.3 InChlKey
PPMOWWAALQWWLJ-NUKMUHRASA-N
4.4 Canonical SMILES
C(CC=CCC=CCC=CCC=CCC=CCCO)CC(=O)O
4.5 lsomeric SMILES
C(C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO)CC(=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
