3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 0 0 0 0 0 0999 V2000
-4.6595 -0.4874 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5408 1.5329 0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7395 -0.4849 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4655 0.3633 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9909 0.3952 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2127 -0.5144 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2970 -0.4039 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0594 0.3318 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5468 0.4750 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3080 -0.5410 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8159 -0.3618 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5526 0.3088 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9134 0.2017 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0346 -0.8153 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7575 -1.1121 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7427 -1.1588 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4611 1.0034 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4546 1.0254 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9905 1.0610 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9546 1.0378 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2341 -1.1915 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2071 -1.1393 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2912 -1.0827 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3398 -1.0337 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0603 0.9454 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0660 1.0267 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5452 1.1813 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5401 1.0657 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3305 -1.1979 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3143 -1.1519 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8663 -0.9373 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6980 0.2845 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8616 -1.0614 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9648 0.8281 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0037 0.8340 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9474 -1.4669 -0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9856 -1.4612 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0101 -0.3216 -0.0753 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 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl decanoate
4.2 InChl
InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3
4.3 InChlKey
RGXWDWUGBIJHDO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCC(=O)OCC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白芷 |
Dahurian Angelica Root |
Radix Angelicae Dahuricae |
7. 相关靶点
8. 相关疾病
