3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 55 0 0 0 0 0 0 0999 V2000
-3.3950 -1.4509 1.3010 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6390 -2.6325 -0.1892 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7398 -0.4666 -1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4045 1.6390 -1.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3045 2.0927 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0375 0.8212 2.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9313 -0.3955 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6563 0.7361 -2.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5361 -1.9697 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6605 1.6347 -2.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2252 2.9370 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6272 3.1408 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0073 2.2749 2.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3566 -1.2961 -1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0361 1.7077 3.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0833 -0.5459 3.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8719 -1.7274 2.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5575 -2.8527 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3205 -2.5714 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7293 -1.0331 -2.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4815 0.2468 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6771 -0.3455 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0409 -1.6102 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9441 1.6667 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8259 -0.6269 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8406 -1.3560 -2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4423 1.5382 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3098 0.7764 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3881 2.2227 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1040 1.0647 0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 1.2766 2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9208 0.7810 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8726 -0.3089 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8763 0.4970 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4939 0.8763 -3.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4304 -2.4877 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3906 -1.0423 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7571 2.4382 -3.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2285 3.7618 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4968 4.1336 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6699 2.9204 3.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9966 -0.4449 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6709 -1.3921 -2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1799 1.9131 4.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3264 -0.5740 4.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9411 -2.6167 3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6570 -3.8513 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9623 -3.3763 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9611 -1.4350 -3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8204 -0.3651 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4497 0.2543 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6408 -0.1943 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9561 1.7006 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6162 2.3108 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8525 2.0933 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4663 -2.2480 1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 56 1 0 0 0 0
2 23 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 23 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 10 2 0 0 0 0
8 35 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 2 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 2 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 2 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 2 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 2 0 0 0 0
20 49 1 0 0 0 0
21 22 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 52 1 0 0 0 0
24 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)-docosa-4,7,10,13,16,19-hexaenoic acid
4.2 InChl
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
4.3 InChlKey
MBMBGCFOFBJSGT-KUBAVDMBSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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
