3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 56 0 1 0 0 0 0 0999 V2000
3.8000 3.0479 0.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8168 -2.5762 2.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9942 -0.5821 1.8070 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9541 1.9579 0.0729 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7617 0.9683 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9386 0.4232 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 2.4986 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1037 -0.8784 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3683 -1.5664 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1402 -1.9509 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2135 -0.8980 -1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2747 -0.2928 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5164 2.3847 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1047 -2.4726 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0926 -2.3101 -1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2649 2.0978 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3007 -2.0308 -2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5110 -1.4044 -1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9536 -1.1307 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6005 1.1729 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6177 2.8687 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7443 2.1895 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8792 2.7431 -0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4956 -2.5149 -1.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6182 -1.7442 1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6251 1.4785 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1739 1.4871 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1005 0.1926 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7034 1.1245 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0053 2.9925 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5851 -1.2071 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9094 -0.6783 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9962 -1.1887 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4398 -0.3375 -2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7277 -0.1817 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1008 -1.6112 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1918 -2.7563 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5982 -0.6780 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1990 -0.4868 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3329 1.8901 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0554 -2.8419 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5103 -3.3284 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5657 -3.1696 -1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6616 -2.6857 -2.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9085 1.0695 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7811 2.6338 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1334 -2.0158 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9229 -1.5391 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6456 1.4272 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4329 3.3484 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1586 3.1964 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6699 3.1300 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1239 3.4687 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8099 -3.3275 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5142 -2.9175 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4226 -1.7502 -2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2932 -2.1304 3.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 53 1 0 0 0 0
2 25 1 0 0 0 0
2 57 1 0 0 0 0
3 25 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 2 0 0 0 0
6 29 1 0 0 0 0
7 13 2 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 24 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 21 1 0 0 0 0
13 40 1 0 0 0 0
14 25 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 2 0 0 0 0
15 43 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 44 1 0 0 0 0
18 19 2 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 2 0 0 0 0
20 49 1 0 0 0 0
21 23 2 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4Z,7Z,10Z,13Z,15E,17R,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoic acid
4.2 InChl
InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m1/s1
4.3 InChlKey
SWTYBBUBEPPYCX-NGHKTGSUSA-N
4.4 Canonical SMILES
CCC=CCC(C=CC=CCC=CCC=CCC=CCCC(=O)O)O
4.5 lsomeric SMILES
CC/C=C\C[C@H](/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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
