3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 22 0 0 0 0 0 0 0999 V2000
0.9243 -1.4135 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6053 2.7744 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7133 -1.1000 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4640 0.5595 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6850 1.3619 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2935 -0.8360 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0077 -0.6038 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9436 0.7760 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7524 1.1082 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4524 -1.5941 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3405 -1.2750 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8309 0.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8469 1.3781 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9502 2.1735 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4016 -2.6800 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9081 -0.9933 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2325 -2.3646 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9103 -0.9917 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8483 0.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2781 3.2613 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4596 3.3170 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 1 0 0 0 0
2 5 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 10 2 0 0 0 0
3 12 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
6 10 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 13 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-1,7-naphthyridin-4-amine
4.2 InChl
InChI=1S/C9H9N3/c1-6-4-8(10)7-2-3-11-5-9(7)12-6/h2-5H,1H3,(H2,10,12)
4.3 InChlKey
ROGGIDBMGJMKCR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C2C=CN=CC2=N1)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