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
2.6604 1.9162 -0.0010 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9725 2.4584 1.3162 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1639 2.5427 -1.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0063 0.3553 -0.2811 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3529 -3.7300 -0.1834 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4824 1.6923 0.9001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9793 1.9161 -0.0793 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2519 0.7891 -0.1627 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7771 4.2870 0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1682 0.2222 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2299 3.0556 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3055 -0.4793 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4181 -0.3678 -1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0788 2.6456 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9895 1.2542 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7061 -1.8148 1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8186 -1.7033 -1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9625 -2.4267 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1699 -0.4339 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2242 0.6528 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1563 -0.6827 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0913 -1.2270 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0637 -1.7248 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9990 -2.2691 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4797 -4.4102 1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9851 -2.5180 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1036 -0.0206 2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3036 0.1755 -2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9445 3.2910 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7964 -2.3180 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0151 -2.1754 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2029 5.1243 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7777 4.4483 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2300 -0.0762 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3419 -1.0486 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8313 -1.9191 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9400 -2.8851 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6920 -3.3290 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7982 -5.4342 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2586 -3.9613 1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5182 -4.4797 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
4 15 1 0 0 0 0
4 20 1 0 0 0 0
5 18 1 0 0 0 0
5 25 1 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
8 15 2 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
13 17 2 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 26 2 0 0 0 0
23 36 1 0 0 0 0
24 26 1 0 0 0 0
24 37 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] benzoate
4.2 InChl
InChI=1S/C17H15N3O5S/c1-24-13-7-9-14(10-8-13)26(22,23)20-15(18)11-16(19-20)25-17(21)12-5-3-2-4-6-12/h2-11H,18H2,1H3
4.3 InChlKey
FQICFDBMQBCJDT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)S(=O)(=O)N2C(=CC(=N2)OC(=O)C3=CC=CC=C3)N
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
