3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 0 0 0 0 0 0999 V2000
4.3356 -1.4176 0.0946 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8827 -0.2140 1.2699 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3174 0.6295 -1.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4320 0.4204 0.9968 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2553 -0.8422 0.3935 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5840 0.1341 -1.1938 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3690 1.3846 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8771 0.7599 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4076 0.8292 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3339 0.1162 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9282 -0.4538 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3077 -1.3462 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1734 1.8265 1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7121 2.1882 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5083 -0.0725 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9738 1.3771 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2113 -1.1786 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2272 -0.8047 -0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4443 -2.4089 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0573 -1.2053 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 10 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 2 0 0 0 0
9 16 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylurea
4.2 InChl
InChI=1S/C6H8ClN3OS/c1-8-6(11)10-3-4-2-9-5(7)12-4/h2H,3H2,1H3,(H2,8,10,11)
4.3 InChlKey
MGFSUYNSKZUJOH-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)NCC1=CN=C(S1)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