3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 35 0 0 0 0 0 0 0999 V2000
-2.0987 0.8873 -0.3617 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0695 0.9714 1.7019 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5897 -1.0094 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3928 0.0430 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7525 -2.2843 -0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3107 1.2565 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2757 -2.0253 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0419 -1.9891 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1412 2.2268 1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5624 -2.2394 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4870 -0.8973 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7993 0.4245 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4876 2.1306 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9164 2.5048 -2.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6475 -1.3008 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3773 -0.5499 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3521 0.3849 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5717 -0.4275 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0214 -2.7824 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0137 -2.9794 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3559 0.9290 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0924 1.7718 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1146 -1.6451 -1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5641 -2.9215 0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3412 -1.7228 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3880 1.7475 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8028 3.0891 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1112 2.5935 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1729 -2.6214 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2758 -1.2008 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5693 -0.7395 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3976 2.0269 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8031 2.9090 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4661 3.4529 -2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6229 1.7267 -2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0060 2.5951 -2.1814 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 12 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 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 2 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (E)-dec-4-enoate
4.2 InChl
InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8+
4.3 InChlKey
AWNIQMQADACLCJ-CMDGGOBGSA-N
4.4 Canonical SMILES
CCCCCC=CCCC(=O)OCC
4.5 lsomeric SMILES
CCCCC/C=C/CCC(=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
