3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 0 0 0 0 0 0999 V2000
0.6020 2.5806 1.3235 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1550 -1.0387 0.8723 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8903 1.1626 -0.4999 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2253 -1.2114 -0.4177 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5036 -0.0815 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9950 -0.2949 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6750 0.1468 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6450 -0.9266 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0538 -0.0496 -1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0238 -1.1231 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9040 2.3865 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4923 -1.5886 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7281 -0.6847 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3423 3.5037 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0059 -2.7810 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7947 0.0098 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1549 1.1158 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7948 -1.7103 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1745 0.6279 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1043 -1.2730 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6019 0.2879 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5489 -1.6183 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8014 -0.8389 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3522 3.3064 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3445 4.4480 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6528 3.5870 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2740 -3.5932 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9398 -3.1303 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1915 -2.5001 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
8 10 2 0 0 0 0
8 20 1 0 0 0 0
9 13 2 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[acetamido(phenyl)methyl]acetamide
4.2 InChl
InChI=1S/C11H14N2O2/c1-8(14)12-11(13-9(2)15)10-6-4-3-5-7-10/h3-7,11H,1-2H3,(H,12,14)(H,13,15)
4.3 InChlKey
JFUUKHUKGAQKIW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC(C1=CC=CC=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
