3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
-1.1001 -3.9375 0.0521 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2680 -0.9446 -0.4167 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7885 -0.5310 -0.4887 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7906 -0.7549 -1.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6433 -2.1153 0.3537 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0530 -2.0794 1.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1674 2.9345 0.2886 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6359 0.4550 0.5177 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -0.8448 -0.4943 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0878 1.6279 -0.1035 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1951 3.9352 -0.0395 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5249 1.7711 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8860 2.4515 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4740 2.6020 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7783 -1.2332 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6705 -1.4393 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2572 0.0764 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6109 0.3173 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6530 -2.3018 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4856 -0.7514 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0066 -2.0609 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3707 2.8233 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2100 1.6524 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4580 0.4341 1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2506 2.5983 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6275 1.8434 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8380 3.4300 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7507 2.7769 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5066 2.0920 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3459 3.5755 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1587 -0.2589 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5370 0.8636 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7015 -2.8822 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0847 1.7271 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1891 3.8470 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8245 4.8743 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 20 1 0 0 0 0
6 16 2 0 0 0 0
7 22 2 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 18 1 0 0 0 0
10 22 1 0 0 0 0
10 34 1 0 0 0 0
11 22 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(carbamoylamino)-2-chloro-4-fluoro-N-(propan-2-ylsulfamoyl)benzamide
4.2 InChl
InChI=1S/C11H14ClFN4O4S/c1-5(2)16-22(20,21)17-10(18)6-3-9(15-11(14)19)8(13)4-7(6)12/h3-5,16H,1-2H3,(H,17,18)(H3,14,15,19)
4.3 InChlKey
BODFAEGPBRYBJX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)NS(=O)(=O)NC(=O)C1=CC(=C(C=C1Cl)F)NC(=O)N
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
