3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 1 0 0 0 0 0999 V2000
3.5945 -2.8935 -0.4361 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7857 1.8949 -2.7779 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3831 1.7138 -3.4439 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3771 2.0638 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7261 2.4166 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1163 2.1335 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6934 -1.8636 -0.0304 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4420 -0.5222 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2022 2.4669 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3501 0.0479 1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9278 1.4130 1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3667 -0.3290 1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4627 -1.8529 -0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3322 0.6395 2.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3337 -1.0285 1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4476 1.9037 -2.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3458 1.7632 2.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5607 -2.6189 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2039 -2.0905 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9799 -2.2181 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1839 -2.3182 -1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9258 -2.0810 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1595 1.3596 3.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9144 2.7489 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7489 1.0598 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3163 3.4078 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2163 1.7303 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5008 3.1227 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6407 1.3795 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3910 -2.0892 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0436 -0.4590 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7184 0.2976 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7019 3.4210 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1329 -0.0399 2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4118 -0.0792 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9853 1.5698 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1700 -1.0590 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6460 -1.6367 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0944 0.6073 2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3883 -0.8540 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9945 2.0893 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8497 2.6287 2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4941 -3.7038 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8965 -2.1707 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0537 -2.3182 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7590 -2.9424 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9659 -2.3309 -1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7384 -1.8832 -2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2915 -2.9627 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4640 2.1990 3.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4813 1.0648 4.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6120 0.5210 2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0075 1.7265 -3.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 49 1 0 0 0 0
2 16 1 0 0 0 0
2 53 1 0 0 0 0
3 16 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 9 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 16 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 30 1 0 0 0 0
8 12 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 11 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
12 37 1 0 0 0 0
13 19 2 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
15 20 2 0 0 0 0
15 40 1 0 0 0 0
17 23 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 50 1 0 0 0 0
23 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,11Z,13E,15S,17Z)-15-hydroxyicosa-5,8,11,13,17-pentaenoic acid
4.2 InChl
InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1
4.3 InChlKey
WLKCSMCLEKGITB-DBVSHIMFSA-N
4.4 Canonical SMILES
CCC=CCC(C=CC=CCC=CCC=CCCCC(=O)O)O
4.5 lsomeric SMILES
CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=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
