3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
4.7750 -1.6073 -0.0538 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.4963 -1.1627 0.0601 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4549 -2.7317 -1.0158 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4098 -2.6934 1.1579 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9870 5.5098 -0.0959 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0778 -2.4950 -1.1677 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4652 -0.3303 0.0617 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0573 -0.6028 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9071 -1.6437 0.0235 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9707 -2.4705 1.4078 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6740 0.6155 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3186 -0.8397 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9851 1.8827 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0229 0.3495 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1065 -1.0557 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1767 0.0824 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 -1.9943 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0544 -1.3113 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5513 -0.1543 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1827 -2.2313 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6390 2.5098 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 2.4807 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3256 -1.8813 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0272 3.7352 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0012 3.7061 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3474 4.3333 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8296 1.0690 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8871 0.8918 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1555 -2.7247 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2100 0.5516 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5523 -3.1406 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8976 2.0686 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9271 2.0044 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2933 4.2256 2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2509 4.1718 -2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1833 -3.4736 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4461 -1.9932 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 10 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
5 26 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 15 2 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 21 2 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
15 23 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
17 20 2 0 0 0 0
17 29 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 24 1 0 0 0 0
21 32 1 0 0 0 0
22 25 2 0 0 0 0
22 33 1 0 0 0 0
24 26 2 0 0 0 0
24 34 1 0 0 0 0
25 26 1 0 0 0 0
25 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
4.2 InChl
InChI=1S/C16H11F4N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
4.3 InChlKey
TTZNQDOUNXBMJV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(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
