3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 57 0 1 0 0 0 0 0999 V2000
0.3302 3.7794 -1.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6599 -1.9553 1.1684 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0670 -3.4876 1.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 1.1390 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1632 2.5141 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1804 1.1176 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6354 2.6197 -0.9373 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6825 -0.2631 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1984 -0.2963 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0170 2.7653 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1422 -2.5728 -1.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9592 1.9278 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6330 -1.1228 -1.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0800 -2.8885 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7289 -0.6485 -2.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5757 2.0681 2.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6406 -1.1325 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0461 -0.6432 -2.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0355 0.0589 1.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5180 1.2314 2.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8090 -2.8373 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3878 -0.0405 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1364 0.4599 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4918 -1.7929 2.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3451 0.3813 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2010 0.8762 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5891 2.7342 -1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5553 3.2951 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6402 1.3989 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4925 1.8638 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2371 1.7638 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2476 -0.5372 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3580 -1.0163 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6662 -0.0589 -0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5346 -1.2923 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5541 0.4245 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3128 3.5988 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6370 3.8262 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1109 -2.7732 -2.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9642 -3.2510 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2755 1.1214 0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8966 -0.9309 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2265 -0.4700 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 -3.8975 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8950 -2.2003 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4062 -0.2921 -3.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2587 2.8963 2.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3639 -1.9200 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9122 -1.6193 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7260 -0.2833 -3.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4552 -0.6513 2.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2222 -0.4816 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9443 1.4107 3.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2495 0.3626 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8282 1.2184 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4899 -1.4113 2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6661 -2.7427 3.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2283 -1.0638 2.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 38 1 0 0 0 0
2 21 1 0 0 0 0
2 24 1 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 10 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 2 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 21 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 18 2 0 0 0 0
15 46 1 0 0 0 0
16 20 2 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
22 23 2 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate
4.2 InChl
InChI=1S/C21H34O3/c1-3-4-14-17-20(22)18-15-12-10-8-6-5-7-9-11-13-16-19-21(23)24-2/h5-6,9-12,15,18,20,22H,3-4,7-8,13-14,16-17,19H2,1-2H3/b6-5-,11-9-,12-10-,18-15+/t20-/m0/s1
4.3 InChlKey
ZGQAWLCSJFHXDF-QIOBGPQXSA-N
4.4 Canonical SMILES
CCCCCC(C=CC=CCC=CCC=CCCCC(=O)OC)O
4.5 lsomeric SMILES
CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC)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
