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
2.9772 0.6823 -3.0220 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0427 0.3995 0.3286 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5683 1.3062 -1.1491 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9142 0.7393 -1.5973 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3412 0.6833 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8559 -0.7297 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2359 2.0216 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7194 -1.5317 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1831 -1.1455 -1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0395 -1.1235 1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2371 -2.0054 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2779 -0.9178 2.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0818 2.0547 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3782 -1.0365 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6109 -2.5324 -1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4682 2.0500 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3611 -2.8951 -1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2812 -2.4169 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1833 -1.9336 1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8789 0.3323 2.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4010 3.2770 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9570 1.5942 2.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7532 3.2840 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0271 -0.5053 2.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9744 0.3488 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3277 -0.1245 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3853 1.1402 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0287 1.2660 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3546 -1.1127 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7076 2.9503 -1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4412 -0.3820 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5099 -0.9249 -2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1296 -2.5371 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4976 -0.9460 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5834 -2.1043 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5887 -2.0147 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2102 -0.4319 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7693 -0.6758 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0570 -1.4046 2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6488 1.1061 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0711 -1.2709 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1603 -1.7426 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2900 -3.3240 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1220 -3.9555 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5278 2.3126 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4447 1.2660 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0704 -3.1646 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2672 -2.3228 2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5061 0.1889 3.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8496 4.2218 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6604 2.3776 3.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2022 4.2428 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4855 1.4494 -3.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8310 -1.2076 2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4837 0.4046 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5166 -0.2408 3.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4472 1.2929 0.3513 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,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+
4.3 InChlKey
SWTYBBUBEPPYCX-VIIQGJSXSA-N
4.4 Canonical SMILES
CCC=CCC(C=CC=CCC=CCC=CCC=CCCC(=O)O)O
4.5 lsomeric SMILES
CC/C=C\CC(/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
