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
1.3621 1.9919 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7030 -0.4497 0.0055 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3507 -0.5250 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6794 0.7222 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6765 0.7974 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5957 -1.6890 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5166 1.9789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8135 -0.6112 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4764 -0.4674 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7379 -1.7483 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1797 -2.6030 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1605 2.0040 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9145 2.8928 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1443 2.0288 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2287 -0.0964 0.8846 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1672 -1.6478 0.0527 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2262 -0.1633 -0.8985 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2845 -2.6820 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3123 1.7833 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 19 1 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
5 9 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
10 18 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
3-hydroxy-2-methyl-1-(trideuteriomethyl)pyridin-4-one
4.2 InChl
InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3/i2D3
4.3 InChlKey
TZXKOCQBRNJULO-BMSJAHLVSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C=CN1C)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1C=CC(=O)C(=C1C)O
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