3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 27 0 0 0 0 0 0 0999 V2000
-2.9983 0.6142 -0.1514 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5099 -1.5413 0.5106 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2137 -1.2306 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7744 -0.0873 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5986 -0.8467 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1755 -0.4570 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6530 -0.8049 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0407 -0.4324 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3683 0.4169 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1421 1.6863 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5469 0.7708 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9156 1.9119 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0987 -2.1121 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -1.5275 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8053 0.1761 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4626 0.7930 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7336 -0.5990 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5172 -1.0663 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7087 -1.2762 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0795 -0.2681 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7859 -0.4105 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4315 0.1771 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1961 1.5705 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7245 2.5272 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0732 1.9493 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6337 0.6978 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2825 2.7443 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8582 2.0367 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 6 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 7 2 3 0 0 0
5 17 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 2 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl octa-4,7-dienoate
4.2 InChl
InChI=1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3,6-7H,1,4-5,8-9H2,2H3
4.3 InChlKey
LNOWXPKCCJROHI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCC=CCC=C
4.5 lsomeric SMILES
-
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
