3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 56 0 0 0 0 0 0 0999 V2000
-5.3622 1.3459 -2.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2334 -0.0622 -1.6486 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0409 -1.4542 -0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9096 0.6727 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8955 1.5691 1.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8271 1.3778 -1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0716 -1.6219 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5815 -2.1496 1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8290 0.9456 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4172 1.9438 1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1465 2.3243 1.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3115 -1.2691 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0231 2.3821 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0492 2.2927 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0194 0.4287 -2.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1310 -0.9061 -2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5487 -2.9736 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1879 -3.2139 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8486 -2.5080 1.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0666 -2.1139 1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8452 0.6291 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4104 0.1857 0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4807 0.9870 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2557 1.5155 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3526 -0.3273 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0905 0.0194 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4647 0.1126 1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0893 0.5798 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3632 1.3682 2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3811 2.0164 -2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6107 0.8976 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3078 -1.0583 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 -1.7726 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6615 -1.1605 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2094 -2.0669 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2847 1.4958 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6875 1.5463 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1956 2.6243 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9966 3.2827 2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5281 -1.3924 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2184 -1.6418 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6857 3.0895 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7379 2.9343 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6720 0.8528 -2.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4671 -1.5037 -2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7898 -3.8059 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4840 -4.2408 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7654 -3.1276 2.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9324 -2.4116 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8945 -0.4159 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5686 0.7530 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5035 0.6341 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3611 2.0193 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2633 1.2482 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2553 2.5724 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6732 1.9265 -2.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5886 -0.8828 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 56 1 0 0 0 0
2 25 1 0 0 0 0
2 57 1 0 0 0 0
3 25 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 25 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 2 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
12 20 1 0 0 0 0
12 22 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 2 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 2 0 0 0 0
15 44 1 0 0 0 0
16 45 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 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 2 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosa-4,7,10,13,16,19-hexaenoic acid
4.2 InChl
InChI=1S/C22H32O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-5,8-11,14-17,23H,1,6-7,12-13,18-21H2,(H,24,25)/b4-2-,5-3-,10-8-,11-9-,16-14-,17-15-
4.3 InChlKey
DTRUULZFBQUZPD-OAKYPOHLSA-N
4.4 Canonical SMILES
C(CC(=O)O)C=CCC=CCC=CCC=CCC=CCC=CCCO
4.5 lsomeric SMILES
C(CC(=O)O)/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO
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
