3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-4.9306 1.1730 -0.0717 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3468 1.3530 0.1568 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2263 2.8110 -0.9932 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1578 2.8591 1.1798 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2727 1.9944 -1.2245 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5445 -0.1375 0.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9503 0.5247 0.0791 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7361 1.6149 0.0666 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1949 2.0818 1.3508 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6397 -0.6513 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0272 -1.9598 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4370 0.6776 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9692 -0.3062 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9682 1.1010 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7487 -2.6453 -1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2453 -0.2700 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9877 1.7753 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1956 0.9820 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7142 -2.5368 1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6314 -0.1172 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3737 1.9282 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1572 -3.9077 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1354 1.9989 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0698 -2.0595 -2.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1226 -3.7991 1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1559 -4.4845 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8172 -0.9755 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9171 -1.0342 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3744 2.5235 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 -2.0273 2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2527 -0.8407 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7915 2.7938 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0671 -4.4564 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 -1.8682 -2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7947 -2.7367 -3.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5180 -1.1271 -2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1174 -4.2501 2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6158 -5.4677 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4664 3.0669 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6500 1.6089 2.1411 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 9 1 0 0 0 0
1 18 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 23 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 14 2 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 15 1 0 0 0 0
11 19 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 23 1 0 0 0 0
15 22 2 0 0 0 0
15 24 1 0 0 0 0
16 20 1 0 0 0 0
16 28 1 0 0 0 0
17 21 2 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 25 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
22 26 1 0 0 0 0
22 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
25 26 2 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
4.2 InChl
InChI=1S/C17H14F3N3O2S/c1-11-4-2-3-5-14(11)15-10-16(17(18,19)20)22-23(15)12-6-8-13(9-7-12)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
4.3 InChlKey
QGNNQDAQBISHQG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(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
