3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-2.6858 1.3473 1.4678 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4517 0.9214 2.6224 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7520 2.7097 0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4373 -2.6643 -0.6221 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6907 -1.7869 1.4807 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2729 1.4252 -0.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6561 1.2769 -2.7420 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7459 -0.4706 1.1374 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3202 0.7692 -0.6935 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0495 0.9026 1.6854 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6735 -0.1248 -1.6328 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1952 0.5654 1.1594 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4216 0.9282 -0.8100 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4840 0.0400 1.1621 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3293 0.3340 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0125 -0.9329 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8714 -1.1624 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9914 2.0478 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0216 -1.7947 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0286 1.0020 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4359 -3.5558 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4282 0.5083 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0738 -4.4166 -1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6139 0.8602 -1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6436 -0.0008 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7695 0.3998 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4352 1.7413 -3.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5576 -0.8695 2.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9502 -2.0414 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7919 0.5006 2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2740 2.2784 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9000 1.9916 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3239 2.8041 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2332 0.2408 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8723 -4.1894 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3891 -2.9725 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7453 -4.9901 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4959 -3.7936 -2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8423 -5.1114 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7136 0.3560 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6808 0.9473 -3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0652 2.6222 -2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6323 2.0343 -4.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2317 -0.0251 3.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8473 -1.7002 2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5208 -1.2166 2.8760 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 10 1 0 0 0 0
1 15 1 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 24 1 0 0 0 0
7 27 1 0 0 0 0
8 25 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
10 20 1 0 0 0 0
10 30 1 0 0 0 0
11 17 2 0 0 0 0
12 20 1 0 0 0 0
12 22 1 0 0 0 0
12 34 1 0 0 0 0
13 22 1 0 0 0 0
13 24 2 0 0 0 0
14 22 2 0 0 0 0
14 25 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
17 29 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
4.2 InChl
InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)
4.3 InChlKey
BGNQYGRXEXDAIQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(N(N=C1)C)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
