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
-3.1183 -0.7142 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7767 1.3309 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3281 0.7927 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0872 -0.9573 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8835 -0.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0465 0.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9104 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 -1.4125 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9571 -1.6328 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1664 1.9858 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3236 0.1873 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3827 2.0047 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 -2.2948 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3690 -2.6353 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9475 2.5774 -0.8948 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9491 2.5758 0.8958 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2283 1.7255 -0.0014 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7643 -1.9147 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0989 -0.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 11 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
M ISO 3 15 2 16 2 17 2
4. 国际命名与标识
4.1 IUPAC Name
6-oxo-1-(trideuteriomethyl)pyridine-3-carboxamide
4.2 InChl
InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)/i1D3
4.3 InChlKey
JLQSXXWTCJPCBC-FIBGUPNXSA-N
4.4 Canonical SMILES
CN1C=C(C=CC1=O)C(=O)N
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1C=C(C=CC1=O)C(=O)N
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