3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
17 17 0 0 0 0 0 0 0999 V2000
-2.7353 -0.8852 -0.0005 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.1781 1.2381 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5273 0.5679 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4893 -1.4337 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8485 0.0168 -0.0007 N 0 3 0 0 0 0 0 0 0 0 0 0
1.6993 -0.1360 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4951 -0.3385 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3995 2.0083 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1233 -1.5667 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0183 0.5289 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3826 2.4827 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1254 2.3190 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1277 2.3162 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3396 -2.5434 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8197 -0.2173 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1445 1.1502 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1503 1.1503 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
2 5 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 6 2 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
6 10 1 0 0 0 0
7 9 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
M CHG 2 1 -1 5 1
4. 国际命名与标识
4.1 IUPAC Name
1,2-dimethyl-5-nitroimidazole
4.2 InChl
InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3
4.3 InChlKey
IBXPYPUJPLLOIN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC=C(N1C)[N+](=O)[O-]
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