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
4.3094 -2.5741 -0.0521 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.7409 -0.4083 0.0531 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9764 -2.1263 -1.0276 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9298 -2.1040 1.1463 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4604 -3.4950 -1.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2044 -1.4319 0.0699 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2136 4.7385 -0.0867 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2710 -0.6033 0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2839 -1.4862 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3546 -3.4643 1.4056 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6737 0.7016 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0454 -1.0683 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7814 1.8347 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0484 0.6663 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3672 -0.7048 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0456 -0.3059 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3348 -2.2862 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6631 -1.9928 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3364 2.3912 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3635 2.3738 -1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3608 -0.7704 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6499 -2.7507 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9448 4.0260 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5268 3.4869 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4996 3.4694 -1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7079 -1.3136 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8674 5.1974 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7225 1.5114 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8950 0.5381 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4306 -2.8943 -1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6667 1.9966 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7004 1.9508 -2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1282 -0.1873 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8621 -3.7072 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 3.9129 2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8199 3.8791 -2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7016 5.8238 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7241 5.8340 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3954 -4.4885 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9021 -3.0771 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2990 4.0599 -0.7780 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 10 1 0 0 0 0
1 18 1 0 0 0 0
2 26 1 0 0 0 0
3 26 1 0 0 0 0
4 26 1 0 0 0 0
7 27 1 0 0 0 0
7 41 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 39 1 0 0 0 0
10 40 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 19 2 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
15 26 1 0 0 0 0
16 21 1 0 0 0 0
16 29 1 0 0 0 0
17 22 2 0 0 0 0
17 30 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 24 1 0 0 0 0
19 31 1 0 0 0 0
20 25 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
27 37 1 0 0 0 0
27 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
4.2 InChl
InChI=1S/C17H14F3N3O3S/c18-17(19,20)16-9-15(12-3-1-11(10-24)2-4-12)23(22-16)13-5-7-14(8-6-13)27(21,25)26/h1-9,24H,10H2,(H2,21,25,26)
4.3 InChlKey
ICRSYPPLGADZKA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CO)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
