3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
4.9493 -2.3375 0.3265 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8085 2.1826 0.5642 S 0 0 0 0 0 0 0 0 0 0 0 0
-9.4328 1.5698 -1.0093 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1777 -3.7496 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4709 -1.7764 1.5668 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7212 -2.3248 -0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6428 4.3303 0.6435 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5352 -1.4228 -1.0111 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4078 -0.0166 0.2923 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8090 -0.1676 0.1666 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2278 -2.0541 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1457 -0.0419 -1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6728 -0.9769 0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4077 -2.9043 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4771 -1.6002 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2974 -0.7499 0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0324 -2.6773 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4774 0.8510 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0996 2.1902 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4361 0.4046 -2.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9884 -1.3576 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3901 2.6367 -1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0583 1.7439 -2.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8599 0.7242 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2242 0.2928 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6801 0.4897 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4443 3.1214 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5152 2.0423 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1851 1.1585 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5880 -0.9927 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5737 2.6324 2.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5099 0.7387 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9126 -1.4124 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8736 -0.5467 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5830 -1.9206 -1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2874 -0.3103 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8190 -3.7439 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9028 0.0791 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4114 -3.3469 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0673 0.5127 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1702 -0.2826 -3.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0831 3.6755 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5041 2.0910 -3.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6957 0.7000 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1412 2.9158 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9380 2.1610 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8579 -1.6841 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6034 2.3196 2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8838 1.8064 2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3079 3.4480 2.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1963 -2.4129 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9051 -0.8731 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 26 1 0 0 0 0
2 28 1 0 0 0 0
3 32 1 0 0 0 0
6 21 2 0 0 0 0
7 27 2 0 0 0 0
8 12 1 0 0 0 0
8 35 1 0 0 0 0
9 21 1 0 0 0 0
9 26 1 0 0 0 0
9 44 1 0 0 0 0
10 24 1 0 0 0 0
10 26 2 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 18 1 0 0 0 0
12 20 2 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 17 2 0 0 0 0
14 37 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
19 27 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
22 23 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 28 2 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
27 31 1 0 0 0 0
28 45 1 0 0 0 0
29 32 1 0 0 0 0
29 46 1 0 0 0 0
30 33 2 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 51 1 0 0 0 0
34 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3-acetylphenyl)sulfamoyl]-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]benzamide
4.2 InChl
InChI=1S/C24H18FN3O4S2/c1-15(29)17-4-3-7-20(13-17)28-34(31,32)21-10-8-16(9-11-21)23(30)27-24-26-22(14-33-24)18-5-2-6-19(25)12-18/h2-14,28H,1H3,(H,26,27,30)
4.3 InChlKey
VUAMLKVINZWIJR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NC(=CS3)C4=CC(=CC=C4)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
