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
-3.5036 -0.2870 0.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8398 2.8968 -0.6277 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5219 -0.7473 -1.5678 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1783 0.6869 0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0031 -0.2930 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0837 -0.9049 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0077 0.1665 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9280 -1.9467 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2160 0.1812 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5124 2.0506 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9562 -2.5823 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4617 -0.3461 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7636 2.4812 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7636 -0.7425 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8058 -0.6136 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3449 -1.0782 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4644 0.1762 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6114 -1.3779 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7380 -0.1229 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2110 -0.8461 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1994 0.7806 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2787 -2.7300 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4413 -1.4756 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4178 1.2071 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0287 -0.4343 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6398 -1.8286 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5499 -3.3216 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4700 -3.0903 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9529 3.5390 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6300 2.3711 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6337 1.9168 0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6768 -1.7908 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0538 -0.1334 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8913 0.4270 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5205 -1.2031 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7838 -0.9540 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 10 2 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-[acetyl(butyl)amino]propanoate
4.2 InChl
InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3
4.3 InChlKey
VZRKEAFHFMSHCD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCN(CCC(=O)OCC)C(=O)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
