3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
23 24 0 0 0 0 0 0 0999 V2000
-4.1581 0.6365 -0.1109 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0379 1.5130 -0.2621 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2109 -1.9107 0.3403 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1438 -0.1678 0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1146 0.1559 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3570 0.0439 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9978 -0.9820 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6758 1.3575 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3379 -0.8794 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9390 0.4783 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9703 -1.1336 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1348 1.1158 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3546 -1.1882 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5115 0.9607 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5509 -1.9530 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1307 2.2748 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3984 2.4475 -0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 -1.9943 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7198 2.0511 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8822 -2.0821 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1633 1.7642 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8611 -2.8461 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2081 -1.7396 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 13 2 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 9 2 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
11 13 1 0 0 0 0
11 18 1 0 0 0 0
12 14 2 0 0 0 0
12 19 1 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-amino-5-pyridin-4-yl-1H-pyridin-2-one
4.2 InChl
InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14)
4.3 InChlKey
RNLQIBCLLYYYFJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CN=CC=C1C2=CNC(=O)C(=C2)N
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