3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
5.6805 -2.3425 2.3239 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.5270 0.4730 3.4836 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.8976 0.7660 -0.7219 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7936 1.9600 1.2631 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8206 -2.8329 -0.7779 S 0 0 0 0 0 0 0 0 0 0 0 0
5.5869 -3.0250 -0.6719 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0558 1.3842 2.5750 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1956 3.2853 1.1804 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7388 -3.4605 -1.7098 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1752 -3.6322 0.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3562 3.1744 -0.9358 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8778 3.3024 -1.4759 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2582 1.9273 0.3581 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6400 -1.9455 -1.6651 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7763 0.8363 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0457 1.2627 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8222 -1.0034 -0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7990 -0.5099 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8450 0.3428 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0003 -1.4298 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8573 0.6493 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 0.1539 -1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7161 -1.5387 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0959 2.6604 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3839 -0.0967 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5014 -1.0877 -1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3596 0.9324 -2.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8246 -0.9641 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3151 -1.0943 1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9693 -1.3383 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0280 -1.8337 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0224 -0.0753 1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5319 0.0549 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1308 0.4993 1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5338 4.5457 -1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4306 -0.8726 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4860 0.6705 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3464 2.6310 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0585 -2.4754 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9116 -1.6645 -2.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3608 0.2946 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5542 -1.4894 -2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2704 0.9775 -2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6164 0.4688 -3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7708 1.9464 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1386 -1.2992 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4575 -1.5404 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6820 1.2946 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9107 5.1896 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 4.6843 -2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5832 4.8079 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 32 1 0 0 0 0
3 33 1 0 0 0 0
4 7 2 0 0 0 0
4 8 2 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 9 2 0 0 0 0
5 10 2 0 0 0 0
5 14 1 0 0 0 0
5 23 1 0 0 0 0
6 31 1 0 0 0 0
11 24 1 0 0 0 0
11 35 1 0 0 0 0
12 24 2 0 0 0 0
13 21 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 24 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 25 2 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 28 2 0 0 0 0
23 29 1 0 0 0 0
25 30 1 0 0 0 0
25 41 1 0 0 0 0
26 31 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 33 1 0 0 0 0
28 46 1 0 0 0 0
29 32 2 0 0 0 0
29 47 1 0 0 0 0
30 31 2 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
34 48 1 0 0 0 0
35 49 1 0 0 0 0
35 50 1 0 0 0 0
35 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(5-bromo-4-fluoro-2-methylphenyl)sulfamoyl]-5-[(3,5-dichlorophenyl)sulfonylamino]benzoate
4.2 InChl
InChI=1S/C21H16BrCl2FN2O6S2/c1-11-5-18(25)17(22)10-19(11)27-35(31,32)20-4-3-14(9-16(20)21(28)33-2)26-34(29,30)15-7-12(23)6-13(24)8-15/h3-10,26-27H,1-2H3
4.3 InChlKey
FKFQBYBODAKGOA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1NS(=O)(=O)C2=C(C=C(C=C2)NS(=O)(=O)C3=CC(=CC(=C3)Cl)Cl)C(=O)OC)Br)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
