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
3.5384 -1.9692 0.0019 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1940 1.2000 0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.5776 1.3174 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3987 -0.7187 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6919 -0.7051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0739 -0.2813 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9676 -1.2093 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2090 1.0846 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2919 -0.7713 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5333 1.5227 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5747 0.5947 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5395 0.0896 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0272 -0.1541 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7430 -2.2741 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5292 1.8723 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5435 -1.7249 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7372 2.5907 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5895 -1.7140 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0542 0.7782 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7050 -0.8859 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3202 0.0399 -1.0342 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 12 2 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3,4-dichlorophenyl)-3-methylurea
4.2 InChl
InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
4.3 InChlKey
IDQHRQQSSQDLTR-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)NC1=CC(=C(C=C1)Cl)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