3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
3.9670 -1.1312 -3.1268 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4737 0.9994 1.8018 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2171 2.2432 1.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5115 0.0594 2.9048 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9630 0.3020 -2.2434 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9202 2.2482 -1.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1190 -0.8546 1.1035 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8724 1.1923 -0.3550 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7222 -3.0176 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1823 -0.7761 0.5841 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8464 1.3319 1.3965 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5928 -1.3319 -0.5686 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3692 0.9203 0.8047 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6297 1.0739 0.2234 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5366 -1.0663 0.4021 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1894 0.1242 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9167 0.1804 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8160 -0.7437 -1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8126 -1.1785 1.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9307 1.0047 -1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 0.3413 1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5782 0.2738 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7660 0.4246 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7064 -1.6498 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0548 1.0650 -2.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8645 -0.9485 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7125 2.6018 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5001 -3.6883 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5740 2.3206 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7427 -1.7067 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0542 -0.2920 2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1382 -1.8530 2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4262 1.9344 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5834 1.6954 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3888 1.6730 -3.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7683 0.3671 -3.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7901 -1.4436 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9783 2.9720 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4327 2.8861 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6752 3.0688 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1751 -3.4924 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7208 -3.4053 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6750 -4.7637 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
6 20 2 0 0 0 0
7 21 2 0 0 0 0
8 23 1 0 0 0 0
8 27 1 0 0 0 0
9 24 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
11 21 1 0 0 0 0
11 29 1 0 0 0 0
12 18 2 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
13 33 1 0 0 0 0
14 22 1 0 0 0 0
14 23 2 0 0 0 0
15 22 2 0 0 0 0
15 24 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
23 26 1 0 0 0 0
24 26 2 0 0 0 0
25 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
26 37 1 0 0 0 0
27 38 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
4.2 InChl
InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)
4.3 InChlKey
FMGZEUWROYGLAY-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=C(C(=N1)Cl)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
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
