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
2.9949 0.8473 -2.7576 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6861 0.4422 -3.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1151 0.3868 0.3153 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5973 1.3809 -1.0584 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8923 0.8118 -1.3344 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3031 0.7144 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8138 -0.7007 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2057 2.0679 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6462 -1.5696 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9316 -1.2421 1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2116 -1.0526 -1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2916 -1.9764 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0330 2.0609 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4053 -1.0630 2.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5583 1.9683 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4328 -0.9999 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6441 -2.4405 -1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4052 -2.8296 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1874 -2.4771 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3084 -2.0687 1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3452 3.2598 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0237 0.1349 2.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8275 3.2271 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0859 1.4240 2.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8921 -0.6918 2.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0243 0.3856 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3109 -0.0723 -1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3235 1.1086 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0044 1.3330 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3363 -1.0272 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6877 3.0127 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0557 -2.5712 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1089 -0.5371 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4665 -2.1590 1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5082 -0.7639 -2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4746 -0.3104 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5482 -0.9169 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5487 -2.0319 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5898 1.0968 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8692 -0.7578 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2024 -1.5846 2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2082 -1.6806 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1558 -1.3028 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6201 2.2273 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5153 1.2355 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3165 -3.2068 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1671 -3.8841 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9736 -3.2283 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1154 -2.5185 2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8042 4.2198 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6798 -0.0762 3.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2809 4.1695 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 2.1588 3.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3560 -0.4864 3.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3613 0.2406 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6877 -1.4112 2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3879 1.3345 -3.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5171 1.2789 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
2 57 1 0 0 0 0
3 26 1 0 0 0 0
3 58 1 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 2 0 0 0 0
7 30 1 0 0 0 0
8 13 2 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
10 25 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 21 1 0 0 0 0
13 39 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 26 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 2 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 2 0 0 0 0
21 50 1 0 0 0 0
22 24 2 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosa-4,7,10,13,15,19-hexaenoic acid
4.2 InChl
InChI=1S/C22H32O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11-16,19,21,25H,2,4,9-10,17-18,20H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m0/s1
4.3 InChlKey
BNHQALRBDJVUQB-YTQNUIGOSA-N
4.4 Canonical SMILES
CCC=CCC(C=CC=CCC=CCC=CCC=CCCC(=O)O)OO
4.5 lsomeric SMILES
CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O)OO
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
