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
1.0780 -4.0299 1.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5455 2.3928 -2.2965 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7653 2.3664 -1.7982 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6241 2.7068 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3825 2.4049 1.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7704 1.7196 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7275 3.4244 1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2608 -1.5104 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5553 -0.1780 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9759 2.0036 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9456 3.1468 2.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2981 -3.6773 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0689 -3.9286 0.2549 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2607 -1.3906 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3331 0.5154 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3860 -2.3551 1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4826 1.1334 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9094 -0.2305 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4124 -2.8888 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8100 -0.2901 -1.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4839 -2.0802 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6604 1.8473 -1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7402 -1.1018 -1.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9702 3.7260 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3469 2.6840 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 2.4157 2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0187 1.3962 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3826 0.7060 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0795 1.7900 2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0208 3.4007 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3606 4.4354 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1995 -1.8966 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9355 -2.2022 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2990 -0.3529 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0329 0.5030 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4566 2.9710 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6900 3.1926 3.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7259 3.8892 2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3597 2.1562 2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4593 -4.4492 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0885 -3.8350 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0367 -4.9005 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2757 -0.4852 1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5793 0.6988 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8969 -0.1298 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7129 -2.1899 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3511 1.4287 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7361 -0.8429 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6448 -0.7038 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2951 -2.8117 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 0.3828 -2.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1877 -2.1666 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0342 -1.0338 -2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8257 -4.7518 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7336 3.2541 -2.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 54 1 0 0 0 0
2 22 1 0 0 0 0
2 55 1 0 0 0 0
3 22 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 10 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 17 2 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 19 1 0 0 0 0
13 42 1 0 0 0 0
14 16 2 0 0 0 0
14 43 1 0 0 0 0
15 22 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 21 2 0 0 0 0
19 50 1 0 0 0 0
20 23 2 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+
4.3 InChlKey
NLUNAYAEIJYXRB-HEJOTXCHSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CC=CC(CC=CCCCC(=O)O)O
4.5 lsomeric SMILES
CCCCC/C=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
