3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
-1.4558 -2.1550 1.9136 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.2736 1.7891 -0.5066 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.0269 1.4492 1.9937 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8723 0.5435 -2.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3189 -1.1964 0.9209 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0214 -0.6325 0.3621 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4877 1.8154 -0.6855 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7038 1.5080 -0.0832 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2866 0.3756 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8550 0.3809 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4352 1.4925 1.8998 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3780 0.6103 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5808 -0.9891 1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7787 0.9922 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8314 -0.2800 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6876 1.6938 -1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7315 -1.2005 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7830 -1.2265 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6116 -2.0692 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7262 1.2189 -1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2856 -2.1208 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5432 -2.9638 -1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4056 -2.9895 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0564 1.0945 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7238 0.2775 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8953 1.4817 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5512 0.2986 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2290 1.0733 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8849 -0.1101 -1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1494 -0.1616 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4141 1.4410 2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6702 1.4017 2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3463 2.4937 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2860 1.5969 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3065 -0.1365 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3829 0.5451 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5059 -1.8075 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8738 -1.1994 2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5893 -1.0159 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9718 2.7169 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 1.1720 -2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5291 2.3715 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8753 -0.5504 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3423 -2.0613 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4495 -3.6398 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2333 -3.6913 -0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4162 2.0839 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5223 2.1008 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9638 -0.0430 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2571 -0.7320 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8076 0.6758 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4605 -0.5412 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2578 -1.4490 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 28 1 0 0 0 0
4 20 2 0 0 0 0
5 30 1 0 0 0 0
5 53 1 0 0 0 0
6 10 2 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
7 42 1 0 0 0 0
8 20 1 0 0 0 0
8 24 1 0 0 0 0
8 47 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
19 22 2 0 0 0 0
19 44 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
4.2 InChl
InChI=1S/C22H23ClFN3O2S/c1-22(2,3)20-27-19(13-5-4-6-15(23)9-13)18(30-20)11-25-21(29)26-16-8-7-14(12-28)17(24)10-16/h4-10,28H,11-12H2,1-3H3,(H2,25,26,29)
4.3 InChlKey
HKMPJRGWSUCANB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=NC(=C(S1)CNC(=O)NC2=CC(=C(C=C2)CO)F)C3=CC(=CC=C3)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
