3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 21 0 0 0 0 0 0 0999 V2000
-3.5379 0.9851 0.0008 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.8376 2.8337 -0.0018 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3530 -1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6414 0.5260 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7389 -0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5691 -1.0768 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6378 1.0987 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7647 0.2895 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8022 1.3178 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0098 -1.4496 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0605 0.7229 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1640 -0.6626 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7169 -2.0345 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7717 2.4035 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 -2.5327 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3317 -1.9087 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3579 -3.0702 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3333 -1.9096 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9557 1.3374 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1419 -1.1353 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 7 1 0 0 0 0
3 5 1 0 0 0 0
3 6 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 2 0 0 0 0
5 10 2 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 8 2 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 12 2 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-bromo-4-chloro-2-methylquinoline
4.2 InChl
InChI=1S/C10H7BrClN/c1-6-9(11)10(12)7-4-2-3-5-8(7)13-6/h2-5H,1H3
4.3 InChlKey
CVTQUYIJYAJUPR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC2=CC=CC=C2C(=C1Br)Cl
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