3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 46 0 0 0 0 0 0 0999 V2000
-3.4285 0.6657 -0.2670 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1551 -0.5522 -1.7546 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6055 -1.8870 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8935 -2.5702 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5533 -2.8831 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0647 -1.5921 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8116 -2.1813 1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6717 -1.6161 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4703 -1.6224 -1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8171 -0.4649 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1423 2.3075 1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0315 2.2974 2.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0834 0.9844 -1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1494 -0.4390 -1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7752 3.0135 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5232 0.7245 -1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7553 2.4217 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3190 1.5612 3.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2588 1.8327 -1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7757 -1.4220 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3537 -1.0842 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7227 -3.0372 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 -3.3729 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3210 -3.6537 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6885 -3.4161 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9689 -2.1199 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2562 -1.1707 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0282 -2.1345 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5744 -1.1626 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4204 -1.6755 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9451 -2.5232 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9867 2.8432 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4902 1.2849 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3290 3.3245 2.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8999 1.8113 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7445 0.3676 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4732 0.6961 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1962 -0.5394 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5231 4.0687 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0836 1.5189 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4908 3.0419 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5826 0.5186 3.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5342 1.5666 4.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1652 2.0366 4.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7718 2.6645 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1988 2.0807 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7062 1.6752 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 19 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 2 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 18 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (6Z,9Z,12Z)-hexadeca-6,9,12-trienoate
4.2 InChl
InChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h5-6,8-9,11-12H,3-4,7,10,13-16H2,1-2H3/b6-5-,9-8-,12-11-
4.3 InChlKey
WLXWGAMHBLPVNB-AGRJPVHOSA-N
4.4 Canonical SMILES
CCCC=CCC=CCC=CCCCCC(=O)OC
4.5 lsomeric SMILES
CCC/C=C\C/C=C\C/C=C\CCCCC(=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
