3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 21 0 0 0 0 0 0 0999 V2000
-1.3765 2.7897 0.1479 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.3236 -1.4445 -0.1600 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6796 -0.3416 0.4248 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4060 -2.2274 0.2883 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2898 0.9155 -0.2006 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3476 0.0873 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5650 -0.6654 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6766 -0.8509 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0546 1.4392 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9074 -1.1105 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9665 -0.3895 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2681 1.7981 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7119 0.1990 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1440 -1.4720 -1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1174 0.1545 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7968 -1.9857 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3771 -0.3148 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5849 -1.3747 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5660 2.8357 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5403 -2.5430 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1623 -2.8972 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 15 1 0 0 0 0
4 8 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 11 2 0 0 0 0
5 12 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 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
5-bromo-2-chloro-4-N-ethylpyridine-3,4-diamine
4.2 InChl
InChI=1S/C7H9BrClN3/c1-2-11-6-4(8)3-12-7(9)5(6)10/h3H,2,10H2,1H3,(H,11,12)
4.3 InChlKey
GLLKZSMRYAAZPF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC1=C(C(=NC=C1Br)Cl)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