3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
26 26 0 0 0 0 0 0 0999 V2000
3.0091 0.4863 -0.3795 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4285 1.4017 0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3882 -0.7132 0.0527 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0305 -0.4111 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6846 0.1919 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6128 0.9190 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0907 -1.4398 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7447 1.2205 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2670 -1.1382 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9287 -0.4424 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1702 0.3021 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4687 0.1757 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7849 -0.5525 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2802 1.7682 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4029 -2.4808 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0656 2.2583 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9631 -1.9682 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5102 -0.9385 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1953 -1.1943 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6115 -1.7060 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6313 0.8204 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9176 1.0674 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9034 -0.3827 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9441 -1.1635 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6018 0.1693 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7824 -1.1934 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 9 2 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-ethoxyphenyl)acetamide
4.2 InChl
InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)
4.3 InChlKey
CPJSUEIXXCENMM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)NC(=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
