3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 0 0 0 0 0 0999 V2000
-2.0743 1.2377 0.4060 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3919 -1.9984 -0.1872 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9320 0.2643 -0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1330 -2.4189 0.0995 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7791 0.7952 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0483 -0.8233 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4127 -0.4897 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4929 1.5662 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1964 1.8574 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3677 0.0519 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3610 -1.5530 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6690 1.5108 -0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2494 2.3431 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1302 2.8844 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8801 0.4358 0.6967 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7180 0.5861 -1.0801 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6044 -1.0096 -0.3026 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6972 1.8408 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7091 0.6170 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1450 2.3174 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 6 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 11 3 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
7 11 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
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 20 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
4-methoxy-2-oxo-1-(trideuteriomethyl)pyridine-3-carbonitrile
4.2 InChl
InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3/i1D3
4.3 InChlKey
PETSAYFQSGAEQY-FIBGUPNXSA-N
4.4 Canonical SMILES
CN1C=CC(=C(C1=O)C#N)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1C=CC(=C(C1=O)C#N)OC
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