3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 48 0 0 0 0 0 0 0999 V2000
-6.8239 -0.0554 0.8625 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6919 1.2618 -0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8360 -0.7180 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3418 -1.6409 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0970 -1.0385 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6076 -1.3273 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2941 -0.1493 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7848 -2.2845 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5380 -0.5087 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2226 -2.3427 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7301 0.3475 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2111 -1.5885 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0005 -0.5967 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5229 0.5104 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5215 1.9777 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6592 2.7335 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8656 1.6569 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2995 3.0844 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0260 0.6783 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5424 0.3221 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0670 -0.7943 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5618 -1.5626 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0455 -2.6800 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3704 -2.0878 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8715 -0.9373 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3536 -1.3526 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9221 -0.3004 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0303 0.9010 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5148 -0.2406 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6108 -2.0147 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4883 -3.2966 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3317 -0.3810 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8057 -1.5548 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7096 -3.0420 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 -1.7353 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8676 -1.1097 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4360 -0.1888 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9108 1.0796 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9773 2.5980 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4897 0.3605 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2307 3.6571 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2142 2.1321 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3264 2.4080 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7295 3.7176 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4207 3.6287 -2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7133 2.1827 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8189 0.2583 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3164 0.5785 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8904 1.7311 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 11 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 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 2 0 0 0 0
10 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 2 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (9Z,12Z)-hexadeca-9,12-dienoate
4.2 InChl
InChI=1S/C17H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h5-6,8-9H,3-4,7,10-16H2,1-2H3/b6-5-,9-8-
4.3 InChlKey
VYFSOVMGRZVLMP-AFJQJTPPSA-N
4.4 Canonical SMILES
CCCC=CCC=CCCCCCCCC(=O)OC
4.5 lsomeric SMILES
CCC/C=C\C/C=C\CCCCCCCC(=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
