3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
1.4636 2.4550 -0.2416 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4106 3.7700 0.3864 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8686 2.3599 -1.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9635 -1.6147 -1.4030 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4723 1.4429 0.7211 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 -0.0544 0.3623 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9118 -0.7238 1.4670 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9209 -0.3893 -0.6957 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1084 1.7167 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5177 0.7245 -0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9550 2.1185 0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6202 0.5363 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7736 0.1345 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2109 1.5283 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4328 0.0251 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8900 -2.0484 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8681 -1.7239 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3590 -2.6107 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3204 -2.9276 2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3980 -2.2385 -2.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4553 -1.0564 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8350 -1.4238 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1260 0.3955 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6544 2.8835 1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4962 1.6798 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0195 -0.6266 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8598 1.8498 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3289 -3.6786 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4342 0.2931 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0725 -3.6438 2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9922 -2.3393 3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4537 -3.4754 1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7648 -1.4197 -2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2298 -2.9282 -2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6105 -2.7605 -2.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7749 -1.8198 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2673 -2.1865 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4800 -0.5406 0.0469 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 21 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 21 1 0 0 0 0
6 29 1 0 0 0 0
7 15 1 0 0 0 0
7 16 2 0 0 0 0
8 15 2 0 0 0 0
8 17 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 23 1 0 0 0 0
11 14 2 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 28 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
4.2 InChl
InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
4.3 InChlKey
LJKAKWDUZRJNPJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C)C
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
