3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 0 0 0 0 0 0999 V2000
1.9374 0.6393 1.8173 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9289 -0.4287 2.8060 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7118 1.8463 2.0637 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0677 2.5128 -1.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5083 -1.0229 0.9310 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1788 -4.0947 1.1241 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3297 1.4828 -0.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4185 -2.8553 -0.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3207 1.0819 1.4634 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2516 3.1265 -0.5117 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5376 -3.2807 -1.0695 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8874 0.8533 0.7557 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1212 1.1842 0.1113 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1495 -1.0211 0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4657 -0.0180 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5657 0.7840 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7897 -1.3728 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2138 -1.9255 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9897 0.2313 -2.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2372 2.2030 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3138 -1.1235 -2.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6198 2.7089 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0072 4.5615 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7085 0.1816 1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1137 0.3118 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4987 -4.2261 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2758 0.6339 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3341 -1.5037 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4422 -0.7163 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1011 2.8638 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2456 -3.6174 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6998 -1.9629 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0723 0.8457 -2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6429 -1.5409 -3.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1090 2.0877 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8390 -3.6163 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7596 1.6289 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9108 3.1301 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2763 3.1152 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6618 5.0528 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9665 4.7888 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2272 4.9295 0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8929 1.8609 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8173 -5.2063 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3812 -1.1309 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0284 3.4036 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3204 3.2605 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8477 3.0324 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4723 -4.6669 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9519 -3.5394 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4245 -3.3113 -0.9155 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 9 1 0 0 0 0
1 15 1 0 0 0 0
4 20 2 0 0 0 0
5 24 2 0 0 0 0
6 26 2 0 0 0 0
7 27 1 0 0 0 0
7 30 1 0 0 0 0
8 28 1 0 0 0 0
8 31 1 0 0 0 0
9 24 1 0 0 0 0
9 35 1 0 0 0 0
10 20 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 18 1 0 0 0 0
11 26 1 0 0 0 0
11 36 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 43 1 0 0 0 0
13 25 1 0 0 0 0
13 27 2 0 0 0 0
14 25 2 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 21 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
21 34 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
26 44 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide
4.2 InChl
InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
4.3 InChlKey
PXDNXJSDGQBLKS-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=O)C1=C(C=C(C=C1)NC=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
