3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 59 0 1 0 0 0 0 0999 V2000
0.2285 -0.5966 -2.5803 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0067 -1.0719 0.2910 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6349 1.7093 1.5534 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8040 0.8693 2.6027 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4841 -1.7062 -2.0141 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2083 -2.0849 -0.6893 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9474 -1.2566 -1.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7117 -2.3853 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8117 -2.3888 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3152 -3.1848 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4981 -2.3825 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9087 -2.6327 1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5419 -1.2715 0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0466 -1.1558 1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6829 -0.2591 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4827 -0.7369 1.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1444 0.1552 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6035 0.9536 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6314 0.8053 1.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1439 2.3140 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7483 2.2673 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9386 2.8739 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5676 2.2049 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1152 2.5693 -1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7077 2.3385 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1818 4.0529 -1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3998 -2.5403 -2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2877 -2.9880 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3199 -0.9417 -2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0181 -0.3608 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2696 -1.4606 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8620 -2.9817 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8868 -3.2621 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2407 -4.2672 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1631 -0.4095 -3.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2579 -1.4337 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1053 -3.2558 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2999 -3.2926 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5861 -0.7370 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6097 -1.7435 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 -0.5487 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5575 -0.9205 2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6171 0.2363 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6469 -0.7746 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0427 -1.2043 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1868 0.3435 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4110 1.0850 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8294 0.3925 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8939 2.9230 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5437 2.8768 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9546 1.2538 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8038 3.8900 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7550 1.9977 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1036 2.1206 -1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4452 2.0630 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4976 2.2713 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6076 2.4041 2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5091 4.1964 -2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2069 4.5376 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8952 4.5683 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 35 1 0 0 0 0
2 6 1 0 0 0 0
2 36 1 0 0 0 0
3 19 1 0 0 0 0
3 57 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 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
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 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 11 2 0 0 0 0
9 33 1 0 0 0 0
10 12 2 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 19 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 2 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
20 22 2 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
23 25 2 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4Z,10Z,13Z,16Z,19Z)-7,8-dihydroxydocosa-4,10,13,16,19-pentaenoic acid
4.2 InChl
InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(23)21(24)18-15-13-16-19-22(25)26/h3-4,6-7,9-10,12-15,20-21,23-24H,2,5,8,11,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,14-12-,15-13-
4.3 InChlKey
DPZIOENSPXELQY-MPQBXPHNSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC(C(CC=CCCC(=O)O)O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CC(C(C/C=C\CCC(=O)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
