3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 33 0 0 0 0 0 0 0999 V2000
-3.7739 -0.1948 0.1960 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9360 -1.2456 -0.7295 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9076 -0.5740 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0134 0.4675 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5334 -1.5670 0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3944 1.4713 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4422 -2.5887 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5350 2.5054 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2295 2.3328 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4913 1.1270 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7956 0.9647 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5882 -1.3349 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4698 -0.2962 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0007 -1.0675 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7060 -0.0585 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3178 -1.1252 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6038 1.0107 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2182 -0.0538 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7373 -2.0968 1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1121 -1.0175 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2050 2.0056 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8595 0.9499 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2730 -2.0953 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8886 -3.1832 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8599 -3.2708 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0123 3.4331 0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3177 3.1307 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0478 0.3163 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3838 1.7389 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1849 -2.2141 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5882 -1.5146 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4111 -0.1800 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0144 -0.8680 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6517 -1.9208 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 2 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
10 11 2 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2E,4Z)-deca-2,4-dienoate
4.2 InChl
InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+
4.3 InChlKey
OPCRGEVPIBLWAY-QNRZBPGKSA-N
4.4 Canonical SMILES
CCCCCC=CC=CC(=O)OCC
4.5 lsomeric SMILES
CCCCC/C=C\C=C\C(=O)OCC
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
