3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
3.9635 -1.3537 2.0067 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7715 -2.1402 -2.3532 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.6760 -1.1310 -0.7205 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.9115 -0.4554 -1.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6603 -2.4751 -0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0899 3.8452 1.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7021 -0.4830 -1.3785 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7549 -0.1199 0.3127 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6170 1.7477 0.7644 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8145 4.0281 -0.6596 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9192 0.5313 -0.2248 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8762 3.7912 -1.4488 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7719 1.5831 1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9753 0.1161 2.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0310 2.1491 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5058 -0.7311 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5308 1.2673 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6319 -1.0950 -2.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1637 2.9015 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3244 2.9057 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0644 1.8619 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0240 2.4662 -1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7191 -0.5427 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3293 -1.8775 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8591 -2.3074 1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4468 -2.6553 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4932 -3.5596 1.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0810 -3.9076 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6042 -4.3598 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5848 2.1527 2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0368 -0.3151 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6960 0.0713 2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8221 2.2238 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8509 3.1640 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7492 -0.8151 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7116 -1.7352 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4684 1.6868 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7964 1.2687 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4656 1.0584 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6339 -1.4556 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6061 -0.0917 -2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0740 -1.7721 -2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 4.9842 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8293 2.0128 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1747 0.3096 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8915 -3.9271 2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3889 -4.5435 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3191 -5.3347 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 26 1 0 0 0 0
3 4 2 0 0 0 0
3 5 2 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
6 19 2 0 0 0 0
7 23 2 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 43 1 0 0 0 0
11 21 1 0 0 0 0
11 23 1 0 0 0 0
11 45 1 0 0 0 0
12 22 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2,6-dichlorobenzoyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide
4.2 InChl
InChI=1S/C17H19Cl2N5O4S/c1-29(27,28)24-7-5-10(6-8-24)21-17(26)15-13(9-20-23-15)22-16(25)14-11(18)3-2-4-12(14)19/h2-4,9-10H,5-8H2,1H3,(H,20,23)(H,21,26)(H,22,25)
4.3 InChlKey
CCUXEBOOTMDSAM-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)N1CCC(CC1)NC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3Cl)Cl
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
