3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 58 0 0 0 0 0 0 0999 V2000
3.2162 -0.5766 -2.0549 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6380 -2.5520 -0.9360 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9171 -3.2188 -0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8457 -3.6289 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3749 -1.9417 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 -3.3885 -0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1684 -0.5407 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3582 -3.4418 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6608 2.8855 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5666 -2.4728 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0026 3.9022 -1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4357 -1.6936 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8983 0.7397 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9046 1.5853 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0975 2.5482 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2969 2.9381 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3660 3.8492 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0874 3.7111 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0085 2.7357 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9756 1.2194 1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8710 -1.7500 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6984 -0.2088 3.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8196 1.0791 2.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7579 -1.4999 2.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6159 -0.2795 -2.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2728 -3.2208 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3790 -4.0892 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1788 -3.7831 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1051 -4.5417 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9048 -1.0723 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0800 -1.9673 -2.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0220 -3.4794 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9048 -0.4288 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2456 -0.7428 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9077 -3.3635 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7914 3.7004 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4060 3.0461 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3682 -2.2768 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0898 3.1576 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1275 4.8832 -1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6455 -1.9040 -0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5578 0.9739 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2493 1.3479 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0910 3.3712 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0656 2.5874 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0727 2.1924 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5955 4.6030 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1257 4.4639 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9806 1.9924 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0382 0.3399 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7501 -0.1864 4.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4970 -0.2311 4.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7692 1.9785 3.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9437 -1.5483 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6597 -2.3629 3.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7101 -1.5954 2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0054 -0.2295 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1549 -1.0321 -2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7509 0.6964 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 21 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 21 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 8 2 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 35 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 2 0 0 0 0
10 38 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 39 1 0 0 0 0
11 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 19 1 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 2 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 2 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 23 2 0 0 0 0
20 50 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 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
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
4.2 InChl
InChI=1S/C23H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h4-5,7-8,10-11,13-14,16-17,19-20H,3,6,9,12,15,18,21-22H2,1-2H3/b5-4+,8-7+,11-10+,14-13+,17-16+,20-19+
4.3 InChlKey
VCDLWFYODNTQOT-DMGWNJAXSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC
4.5 lsomeric SMILES
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC
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
