3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 0 0 0 0 0 0999 V2000
2.0646 2.2695 -0.9558 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8889 2.3333 -2.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5427 3.4932 -0.3739 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9320 -1.3452 0.2235 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7762 2.1254 0.2923 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2813 -2.2660 -1.3436 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0448 1.3771 1.6800 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8998 1.4210 0.2964 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9736 -1.3112 2.3160 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7367 1.2169 -1.2248 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3863 0.2828 -1.0033 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3398 -1.0077 -1.1847 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2195 0.8442 0.3525 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6588 0.2609 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2077 -1.0256 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9544 -1.2439 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8624 0.4381 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9601 -2.1346 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6147 -0.6710 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1636 -1.9572 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7624 -1.5108 3.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2104 -1.1855 3.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5320 1.2756 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7147 0.0269 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6048 -1.2232 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4883 0.5718 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2369 -0.4587 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5807 -3.0196 -2.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2273 2.4234 2.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3899 1.3244 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2346 1.4338 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6195 -3.1422 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5532 -0.5330 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7498 -2.8206 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8958 0.4342 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8640 -2.4317 3.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 -1.5905 2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6327 -0.6597 3.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3416 -2.0960 3.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1022 -1.0401 2.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1102 -0.3300 3.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0352 -0.3497 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2540 -0.6546 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2493 -3.8075 -2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6952 -3.4991 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3077 -2.3922 -3.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9489 3.1269 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3366 2.0202 2.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8089 2.9704 2.9394 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 8 1 0 0 0 0
1 10 1 0 0 0 0
4 16 2 0 0 0 0
5 23 2 0 0 0 0
6 25 1 0 0 0 0
6 28 1 0 0 0 0
7 26 1 0 0 0 0
7 29 1 0 0 0 0
8 14 1 0 0 0 0
8 30 1 0 0 0 0
9 16 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 35 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 42 1 0 0 0 0
12 24 1 0 0 0 0
12 25 2 0 0 0 0
13 24 2 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
18 32 1 0 0 0 0
19 20 2 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 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
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide
4.2 InChl
InChI=1S/C16H20N6O6S/c1-22(2)14(23)10-7-5-6-8-11(10)20-29(25,26)21-16(24)19-15-17-12(27-3)9-13(18-15)28-4/h5-9,20H,1-4H3,(H2,17,18,19,21,24)
4.3 InChlKey
UCDPMNSCCRBWIC-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=O)C1=CC=CC=C1NS(=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
