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
-3.5408 3.6794 -0.0539 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7844 -0.6491 0.0584 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4199 1.1979 -1.0183 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3644 1.1809 1.1555 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4825 4.6148 -1.1684 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6659 2.7622 0.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2999 -4.7751 1.1369 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3701 -4.8427 -1.1239 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4675 0.5264 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6502 1.1644 0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3919 4.5527 1.4071 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5727 -0.8351 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2860 1.2701 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4528 -1.7438 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9214 -1.1037 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5345 0.1634 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8588 0.7453 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2736 2.5239 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0631 2.7494 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0391 1.4884 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9067 3.2672 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1068 -2.1915 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0716 -2.1736 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9763 0.4617 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1906 -3.0692 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1555 -3.0513 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7151 -3.4991 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8455 -4.4137 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3927 -2.0765 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 -0.1131 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1552 2.9498 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9171 1.0873 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9017 4.2484 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3012 -1.8823 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3526 -1.8328 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5962 -3.3985 2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5489 -3.3733 -2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2058 5.5609 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0130 4.2930 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0613 -5.3910 1.0785 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 11 1 0 0 0 0
1 19 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 24 1 0 0 0 0
7 28 1 0 0 0 0
7 40 1 0 0 0 0
8 28 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 16 2 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 22 2 0 0 0 0
14 23 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
16 24 1 0 0 0 0
17 20 1 0 0 0 0
17 30 1 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 25 1 0 0 0 0
22 34 1 0 0 0 0
23 26 2 0 0 0 0
23 35 1 0 0 0 0
25 27 2 0 0 0 0
25 36 1 0 0 0 0
26 27 1 0 0 0 0
26 37 1 0 0 0 0
27 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid
4.2 InChl
InChI=1S/C17H12F3N3O4S/c18-17(19,20)15-9-14(10-1-3-11(4-2-10)16(24)25)23(22-15)12-5-7-13(8-6-12)28(21,26)27/h1-9H,(H,24,25)(H2,21,26,27)
4.3 InChlKey
WTHNOVFEXONZMI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)C(=O)O
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
