3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 55 0 1 0 0 0 0 0999 V2000
0.0858 -2.0205 -1.6760 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2150 -4.2622 0.1809 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 1.9705 -1.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7989 2.0529 -2.0707 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8477 -2.0051 -0.4705 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1796 -2.8967 0.5936 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2987 -2.3939 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2666 -2.5185 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0783 -1.3030 -1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4220 -1.1376 1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8403 -0.4123 -0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0055 -0.3992 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2143 -0.1934 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9363 1.5622 1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0750 2.7976 1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0780 -0.3012 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3326 0.9814 1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4071 1.8575 1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2667 3.3929 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4746 -0.8024 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5231 -0.0030 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9926 2.4074 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4311 1.4919 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6571 2.1348 -1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8269 -0.9749 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7918 -2.8370 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2979 -3.2612 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8204 -2.7243 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6248 -3.2305 1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9150 -2.6970 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0138 -1.2435 -2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8644 -0.9076 2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4640 -1.3560 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1483 -4.7992 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3933 0.3150 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8530 -1.0458 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1416 -0.8069 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2560 0.7638 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6817 1.2096 2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6551 0.7719 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0220 2.5187 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2818 3.5777 2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6037 -0.9496 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0827 0.6790 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3783 1.2784 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7397 2.8261 1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6045 4.2549 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2910 3.7632 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6312 -1.8776 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5019 -0.4524 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4733 1.8224 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1954 1.8477 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8979 1.8280 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6158 3.2253 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6398 1.8682 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4795 1.3348 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 33 1 0 0 0 0
2 6 1 0 0 0 0
2 34 1 0 0 0 0
3 22 1 0 0 0 0
3 56 1 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 2 0 0 0 0
9 31 1 0 0 0 0
10 13 2 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 2 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 2 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,8Z,14Z,17Z)-11,12-dihydroxyicosa-5,8,14,17-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h3-4,6,8-10,12-13,18-19,21-22H,2,5,7,11,14-17H2,1H3,(H,23,24)/b4-3-,8-6-,12-9-,13-10-
4.3 InChlKey
DNPZYIPMAWRQQE-BVILWSOJSA-N
4.4 Canonical SMILES
CCC=CCC=CCC(C(CC=CCC=CCCCC(=O)O)O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\CC(C(C/C=C\C/C=C\CCCC(=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
