3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
1.9731 1.9359 -0.3588 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1202 3.2631 0.2270 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3148 1.7467 -1.7634 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9921 -1.3854 -1.2249 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8667 0.8232 0.6066 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6341 0.1988 0.4840 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0424 -1.2242 1.4391 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0145 -1.0922 -0.7620 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3224 1.4248 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2476 0.4731 -0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4264 1.9681 0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3154 0.6079 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5666 0.0647 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7454 1.5596 1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6271 -0.5820 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3704 -0.7374 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7698 -0.8988 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8320 -2.5399 1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7742 -2.4120 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1805 -3.1940 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3175 0.0364 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0011 2.7048 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9382 -0.6757 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3167 1.9899 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9560 1.0831 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1130 0.6415 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3234 -1.6140 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2893 0.0633 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7295 -1.2697 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3589 -3.0715 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0818 -2.8378 -1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9993 -4.2507 -0.0801 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 5 1 0 0 0 0
1 9 1 0 0 0 0
4 16 2 0 0 0 0
5 15 1 0 0 0 0
5 25 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 26 1 0 0 0 0
7 15 1 0 0 0 0
7 18 2 0 0 0 0
8 15 2 0 0 0 0
8 19 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
10 21 1 0 0 0 0
11 14 2 0 0 0 0
11 22 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
16 17 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
4.2 InChl
InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)
4.3 InChlKey
NJIZUWGMNCUKGU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2
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
