3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
-0.6466 3.1524 0.1378 S 0 0 0 0 0 0 0 0 0 0 0 0
5.4704 -2.2448 -0.1394 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5689 1.6830 0.0590 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5183 0.5728 0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8915 -0.0660 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8526 0.9253 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5855 0.6598 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2094 1.6667 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1205 2.2759 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1227 0.2335 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6692 -1.3281 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9111 1.0389 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1961 -0.6619 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1317 -0.7292 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6781 -2.2908 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8935 0.0498 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1785 -1.6509 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9093 -1.9913 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5271 -1.2951 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9944 2.6080 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0662 2.7985 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3281 1.1989 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7195 -1.5838 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 2.0832 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1664 -0.9926 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0892 -0.4979 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5056 -3.2733 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9437 0.3264 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8944 -2.6983 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6946 -2.7411 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 19 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 9 2 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 15 2 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
13 25 1 0 0 0 0
14 18 2 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-fluorophenyl)-4-phenyl-1,3-thiazol-2-amine
4.2 InChl
InChI=1S/C15H11FN2S/c16-12-6-8-13(9-7-12)17-15-18-14(10-19-15)11-4-2-1-3-5-11/h1-10H,(H,17,18)
4.3 InChlKey
RSKMQDIAPGOWDL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CSC(=N2)NC3=CC=C(C=C3)F
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