3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
1.4143 -5.0327 0.5539 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.9080 1.2287 -0.1401 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.6637 3.9241 0.8208 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.8295 5.0187 0.3904 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7595 3.1863 1.5804 F 0 0 0 0 0 0 0 0 0 0 0 0
7.5707 0.6895 1.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4510 0.9551 -1.4633 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7124 1.6271 -0.6059 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6336 -1.9012 -0.1492 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0395 1.4216 -0.6579 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0380 -1.9523 0.1349 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2915 -1.9132 -0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5529 -3.9579 0.1795 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7418 2.9191 0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9006 -0.5329 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1484 0.1004 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9854 0.4885 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5679 -0.0864 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1885 2.9650 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1411 -0.5201 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2366 0.7246 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2932 -0.0084 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1772 0.2408 -1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6276 0.3972 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5115 0.6464 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1644 -2.6375 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4855 -0.5198 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4334 -2.6267 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3520 3.7810 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1509 -4.0060 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3871 -4.6193 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9073 0.5219 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1284 2.8892 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7077 3.4416 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6199 0.0019 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6430 -0.2215 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4351 -2.5284 -0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8287 -0.2598 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6248 0.1837 -2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8807 -2.5098 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1714 0.4566 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9642 0.9019 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6702 -1.0294 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2801 0.2202 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5670 -1.2572 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4936 -5.6917 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0297 3.3309 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9471 3.5107 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 29 1 0 0 0 0
4 29 1 0 0 0 0
5 29 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 15 1 0 0 0 0
9 28 1 0 0 0 0
9 37 1 0 0 0 0
10 16 2 0 0 0 0
11 20 1 0 0 0 0
11 26 1 0 0 0 0
11 40 1 0 0 0 0
12 26 2 0 0 0 0
12 28 1 0 0 0 0
13 28 2 0 0 0 0
13 31 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 27 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 29 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 30 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
30 31 2 0 0 0 0
31 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[[5-bromo-2-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
4.2 InChl
InChI=1S/C17H17BrF3N7O2S/c1-10-14(8-28(27-10)9-17(19,20)21)25-16-24-7-13(18)15(26-16)23-6-11-2-4-12(5-3-11)31(22,29)30/h2-5,7-8H,6,9H2,1H3,(H2,22,29,30)(H2,23,24,25,26)
4.3 InChlKey
FFPHMUIGESPOTK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C=C1NC2=NC=C(C(=N2)NCC3=CC=C(C=C3)S(=O)(=O)N)Br)CC(F)(F)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
