3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
22 23 0 0 0 0 0 0 0999 V2000
-1.4857 -1.0609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8713 0.4916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1607 0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1986 -0.6652 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5143 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8668 1.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8224 -1.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4473 -0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5151 0.1087 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1940 1.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1683 -1.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8598 -0.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7839 2.1310 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6384 2.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5769 -2.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9938 1.9795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9340 -2.0083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9029 -1.6848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3842 -0.2326 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3842 -0.2325 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5965 -0.2132 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1211 1.4716 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 2 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
5 9 2 0 0 0 0
5 13 1 0 0 0 0
6 10 2 0 0 0 0
6 14 1 0 0 0 0
7 11 2 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
10 16 1 0 0 0 0
11 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
4. 国际命名与标识
4.1 IUPAC Name
2-methylquinolin-6-amine
4.2 InChl
InChI=1S/C10H10N2/c1-7-2-3-8-6-9(11)4-5-10(8)12-7/h2-6H,11H2,1H3
4.3 InChlKey
TYJFYUVDUUACKX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC2=C(C=C1)C=C(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