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
2.3987 2.5105 2.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6311 -2.7304 1.8575 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7461 3.5730 0.2369 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8269 2.4229 0.6365 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2074 2.7859 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3214 3.2055 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8672 2.1366 -1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2067 2.0252 1.2899 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7276 1.7392 -2.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9451 -1.3440 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0780 -0.0856 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 -2.6480 0.5288 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6024 1.0720 -3.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2456 0.9677 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8926 1.1968 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0480 -2.7863 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9500 -0.3182 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0345 2.4358 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7213 -2.9004 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9547 -1.3267 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2547 -3.1490 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6571 -2.6122 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2842 -3.0305 -1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5956 -3.1398 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0278 2.1109 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3386 3.6817 -1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2776 3.7225 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5472 3.9466 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7109 1.2382 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0596 2.8339 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1975 1.6007 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8400 2.6305 -3.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5408 1.0544 -3.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7038 -1.3178 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4760 -1.3291 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5606 -0.0780 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2975 -0.0949 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8393 -3.4874 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6523 0.8115 -4.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4387 1.7402 -3.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7282 0.1541 -2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2857 1.2860 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4120 1.1919 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6354 1.2600 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4133 -2.7916 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7166 3.1831 2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9016 -0.5947 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2677 -3.6246 1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3736 -2.9003 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9976 -1.0216 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6469 -2.6797 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3247 -4.2015 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4679 -3.3096 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0508 -3.0512 -2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2594 -3.2703 -1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1776 4.3716 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 46 1 0 0 0 0
2 12 1 0 0 0 0
2 48 1 0 0 0 0
3 18 1 0 0 0 0
3 56 1 0 0 0 0
4 18 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
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 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 14 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 2 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 2 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 47 1 0 0 0 0
19 23 1 0 0 0 0
19 49 1 0 0 0 0
20 22 2 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 2 0 0 0 0
23 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
(5S,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1
4.3 InChlKey
UXGXCGPWGSUMNI-BVHTXILBSA-N
4.4 Canonical SMILES
CCCCCC(C=CC=CCC=CC=CC(CCCC(=O)O)O)O
4.5 lsomeric SMILES
CCCCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](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
