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
2.9922 4.0046 2.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0284 0.1097 1.5622 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6043 3.5546 0.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2321 0.9311 -1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7460 0.7863 -1.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5082 1.3873 -3.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4666 0.2713 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0027 1.4607 -2.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2792 1.1570 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9015 1.0566 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7310 -0.2292 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7572 0.7370 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3465 1.9668 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2967 -0.6666 1.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2689 -1.1024 -1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7946 -2.3464 -1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6662 -3.0212 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8273 -0.8234 1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5308 3.2328 0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5660 -4.0431 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4151 -2.1965 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2979 -3.7705 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -2.4565 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0166 1.6492 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8182 -0.0342 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1669 1.7572 -2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9468 0.0963 -2.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8843 2.3732 -3.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7418 0.6969 -3.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5412 0.2231 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1476 -0.7603 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2779 2.1711 -2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4156 0.4816 -2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4681 1.7882 -3.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5935 2.1936 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8418 0.8019 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 1.6049 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7770 0.0386 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7371 -0.7246 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6548 1.4487 2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2544 1.4298 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3952 2.2496 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3940 -0.8822 2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9144 -1.4076 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3479 -0.7021 -2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5289 -2.9118 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6018 -3.5622 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5507 -2.3353 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8182 -5.0536 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1771 -2.9689 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4377 -4.5697 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 -1.6439 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4878 4.8420 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 53 1 0 0 0 0
2 18 2 0 0 0 0
3 19 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
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 12 2 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
13 19 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 2 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
17 20 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 21 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 23 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,8Z,10E,14Z)-12-oxoicosa-5,8,10,14-tetraenoic acid
4.2 InChl
InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+
4.3 InChlKey
GURBRQGDZZKITB-VXBMJZGYSA-N
4.4 Canonical SMILES
CCCCCC=CCC(=O)C=CC=CCC=CCCCC(=O)O
4.5 lsomeric SMILES
CCCCC/C=C\CC(=O)/C=C/C=C\C/C=C\CCCC(=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
