3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 1 0 0 0 0 0999 V2000
0.6737 2.3581 0.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0717 1.8703 0.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7928 -0.9422 1.0348 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3801 -1.2444 -0.4790 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4477 0.0622 -0.3387 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9480 0.0031 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0889 -0.7979 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9412 -0.3779 -1.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1670 1.0919 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7329 -0.3359 2.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8706 -0.4732 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3263 0.9092 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9695 -1.4488 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3485 -0.6744 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7912 1.0945 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8199 -1.8554 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1805 -0.7497 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0246 -0.2331 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7407 -1.4365 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4734 0.2117 -2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9811 -2.0463 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9925 0.7176 2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6662 -0.4620 2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2867 -0.9245 2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2515 -2.4841 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6247 -1.5267 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8785 0.2022 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0820 2.9598 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7551 -1.0752 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 28 1 0 0 0 0
2 12 2 0 0 0 0
3 14 1 0 0 0 0
3 29 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
6 9 2 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 12 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-butan-2-yl-3-hydroxy-5-(hydroxymethyl)-1H-pyridin-4-one
4.2 InChl
InChI=1S/C10H15NO3/c1-3-6(2)8-10(14)9(13)7(5-12)4-11-8/h4,6,12,14H,3,5H2,1-2H3,(H,11,13)
4.3 InChlKey
ZFHYGWYQYFCXHJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)C1=C(C(=O)C(=CN1)CO)O
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
