3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-3.8766 0.3497 -1.0486 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2280 -3.8225 0.9682 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0757 -0.8990 -0.2663 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5296 1.7916 -0.0850 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1649 1.1246 -2.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1228 -0.3096 -1.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6482 -2.4742 -0.2060 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1231 1.2995 0.3357 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3372 -0.1556 -0.0222 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9664 1.9574 0.9950 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1694 3.4755 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8444 1.4134 2.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7804 -0.8987 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3245 4.0489 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4005 -0.7052 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2950 -2.0773 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5351 -1.6901 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4297 -3.0624 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0498 -2.8688 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9029 -1.4862 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6635 0.3417 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7382 -0.5410 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8949 1.7142 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0441 -0.0512 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2008 2.2040 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2755 1.3213 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0389 1.7513 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3142 3.9575 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0607 3.7371 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9983 1.2340 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6932 0.3290 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9950 1.8692 2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7485 1.6163 2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2322 3.6835 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3938 5.1404 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4629 3.7951 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0184 0.1982 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3660 -2.2460 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8299 -3.9795 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6373 0.5703 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6402 -1.6144 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0667 2.4132 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3814 3.2725 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 19 1 0 0 0 0
3 24 1 0 0 0 0
4 26 1 0 0 0 0
7 20 2 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 40 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[(2R)-butan-2-yl]sulfamoyl]-N-(3,4-difluorophenyl)-2-fluorobenzamide
4.2 InChl
InChI=1S/C17H17F3N2O3S/c1-3-10(2)22-26(24,25)12-5-7-14(18)13(9-12)17(23)21-11-4-6-15(19)16(20)8-11/h4-10,22H,3H2,1-2H3,(H,21,23)/t10-/m1/s1
4.3 InChlKey
BBLXLHYPDOMJMO-SNVBAGLBSA-N
4.4 Canonical SMILES
CCC(C)NS(=O)(=O)C1=CC(=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)F)F
4.5 lsomeric SMILES
CC[C@@H](C)NS(=O)(=O)C1=CC(=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)F)F
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
