3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
4.0841 2.7072 -0.0306 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.1450 2.3866 -0.9427 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.0993 2.2554 1.2300 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6903 -3.9725 2.0179 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4905 -4.9314 -0.4351 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9673 1.5505 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2349 3.6877 -1.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5127 0.7824 -0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5177 1.6715 0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1518 3.5167 1.4725 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9269 -0.5170 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1925 1.2366 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0449 -1.6549 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3010 -0.4713 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6076 0.8998 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8067 0.4355 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1018 2.4826 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4328 2.1397 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1257 0.8892 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4208 2.9364 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5926 -2.2777 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6445 -2.1329 -1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9427 1.5177 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2597 -3.3785 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2079 -3.2336 -1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6601 -3.8565 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8930 -4.6692 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9826 -1.3096 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6552 -0.4405 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6627 3.1217 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8926 0.2735 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6368 3.9150 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9090 -1.9314 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9876 -1.6583 -2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7437 0.7735 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5155 -3.6013 -2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7034 3.0834 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2012 4.5428 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1981 -4.1651 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1602 -4.0589 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4199 -5.6249 -0.5169 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 24 1 0 0 0 0
5 26 1 0 0 0 0
5 27 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 37 1 0 0 0 0
10 38 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 28 1 0 0 0 0
15 23 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
17 20 2 0 0 0 0
17 30 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 24 1 0 0 0 0
21 33 1 0 0 0 0
22 25 2 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 36 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide
4.2 InChl
InChI=1S/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25)
4.3 InChlKey
WAZQAZKAZLXFMK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=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
