3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
19 19 0 0 0 0 0 0 0999 V2000
2.2893 1.3289 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1479 -0.7341 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 -0.3676 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5545 0.9811 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1883 -1.3504 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9004 1.3472 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5344 -0.9842 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8903 0.3645 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2723 0.1023 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5569 -0.6877 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1540 1.7976 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9256 -2.4052 0.0010 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3251 -1.7365 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1791 2.3971 -0.0012 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3053 -1.7491 -0.0004 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9383 0.6495 -0.0015 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6173 -1.2947 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4113 -0.0060 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5924 -1.3385 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
5 7 2 0 0 0 0
5 12 1 0 0 0 0
6 8 2 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
M ISO 5 11 2 12 2 14 2 15 2 16 2
4. 国际命名与标识
4.1 IUPAC Name
N-(2,3,4,5,6-pentadeuteriophenyl)acetamide
4.2 InChl
InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)/i2D,3D,4D,5D,6D
4.3 InChlKey
FZERHIULMFGESH-VIQYUKPQSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=CC=C1
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])NC(=O)C)[2H])[2H]
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