3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 1 0 0 0 0 0999 V2000
-4.9595 3.0101 -0.7123 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4357 -2.4083 -0.4955 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5994 -1.3653 -1.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9916 2.0341 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4608 1.9753 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6532 1.9634 -1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7989 2.0666 1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1692 2.0738 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2942 2.0218 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 -1.8098 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4225 1.8302 -0.1087 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5749 -3.0228 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0420 0.5867 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7570 -1.8266 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 1.9452 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2604 -2.8510 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9249 1.8513 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9180 -2.9888 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4985 -0.6693 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0081 1.9264 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7677 -2.9163 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8074 -1.5948 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2109 -1.8319 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2943 2.9645 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3625 1.2095 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1031 2.8027 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1528 1.0491 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3803 1.0191 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2609 2.7692 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1236 2.9991 1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1839 1.2513 2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6015 1.2618 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5844 2.0166 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4785 3.0256 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0990 2.0684 2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 -0.8943 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9816 -1.7779 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6969 1.8597 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9471 -3.9421 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8411 -3.0834 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8728 0.6048 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1310 0.6121 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1941 -0.9516 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1475 -2.7233 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2090 1.8993 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6996 -3.7120 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5559 -2.9344 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3097 -3.0118 1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5689 1.8129 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6901 -0.8149 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3652 1.9724 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3703 -2.9009 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6310 -1.4477 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5704 3.7770 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7625 -2.4099 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 54 1 0 0 0 0
2 23 1 0 0 0 0
2 55 1 0 0 0 0
3 23 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 7 1 0 0 0 0
5 26 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
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 15 2 3 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 38 1 0 0 0 0
12 18 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 19 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 23 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 20 1 0 0 0 0
15 45 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 2 3 0 0 0
17 49 1 0 0 0 0
18 21 2 3 0 0 0
18 48 1 0 0 0 0
19 22 2 3 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
11-hydroxyicosa-5,8,12,14-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)
4.3 InChlKey
GCZRCCHPLVMMJE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC=CC=CC(CC=CCC=CCCCC(=O)O)O
4.5 lsomeric SMILES
-
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
