3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-3.9678 -1.8762 2.8490 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4711 1.4331 -1.3784 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2146 2.6468 -1.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5084 0.8023 -2.6832 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9618 -0.2437 2.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9052 1.8010 2.1434 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1167 -0.5371 -1.1702 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 -2.9098 -0.6452 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8734 1.0739 0.7625 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1801 -0.5929 -0.6512 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8442 1.6523 -0.9015 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5915 -1.4222 0.3230 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3712 1.1044 -0.4319 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5386 -0.9194 -0.5443 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6313 1.1058 0.1712 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1882 0.2349 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9168 -0.0470 1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8163 -1.0841 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8099 -0.6692 -1.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9318 0.5905 1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1481 0.6176 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5800 0.3912 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7081 -1.5685 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7673 0.3945 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8661 -0.9575 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5024 -3.4866 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7135 2.4657 1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5717 2.5928 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0511 0.3379 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7402 -1.2384 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1354 -1.1873 -2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4283 2.0943 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3147 0.2451 2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7915 -1.5037 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1780 -3.0371 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 -4.5521 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7226 -3.3941 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9787 2.6408 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4344 2.9987 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6761 2.8596 1.3508 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 33 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 26 1 0 0 0 0
9 24 1 0 0 0 0
9 27 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 28 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 32 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 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
25 34 1 0 0 0 0
26 35 1 0 0 0 0
26 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
4. 国际命名与标识
4.1 IUPAC Name
3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
4.2 InChl
InChI=1S/C12H13ClN6O7S/c1-19-9(7(10(20)21)8(13)17-19)27(23,24)18-12(22)16-11-14-5(25-2)4-6(15-11)26-3/h4H,1-3H3,(H,20,21)(H2,14,15,16,18,22)
4.3 InChlKey
LXKOADMMGWXPJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=C(C(=N1)Cl)C(=O)O)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
