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
-2.2941 3.1072 -0.0004 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.9665 0.4345 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6432 -1.8447 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5114 0.9518 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5235 -1.0021 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8528 -2.6912 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2267 -0.3656 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3852 0.2426 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2150 -1.3253 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1908 -0.6924 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0657 1.5948 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8198 1.2750 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8081 0.3153 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6751 -0.3182 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6769 -0.3214 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7695 2.1740 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7675 2.1772 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1537 1.4853 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8640 0.5602 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0028 -2.9668 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6133 -3.3602 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 10 2 0 0 0 0
4 7 2 0 0 0 0
4 12 1 0 0 0 0
5 9 2 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 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 13 2 0 0 0 0
13 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-amino-6-bromopyrazine-2-carboxylate
4.2 InChl
InChI=1S/C7H8BrN3O2/c1-2-13-7(12)5-6(9)10-3-4(8)11-5/h3H,2H2,1H3,(H2,9,10)
4.3 InChlKey
FOIBKOMYLPCEEM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=NC(=CN=C1N)Br
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