3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
1.8078 2.2306 -0.1788 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9074 3.4606 0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1255 2.2705 -1.6011 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0179 -1.2081 -1.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7729 1.0305 0.5939 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6946 0.1167 0.4789 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0628 -1.1563 1.1215 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9774 -0.6496 -1.0497 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1881 1.6086 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3569 0.7677 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5612 1.9523 1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4001 0.6144 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6509 0.2707 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8553 1.4552 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5934 -0.3404 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9090 -2.4342 0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4035 -0.7321 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2605 -2.8893 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7955 -1.9432 -1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3218 -3.3846 1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7819 -1.0398 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2091 0.4866 -1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1548 2.5993 1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8725 1.1428 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0037 -0.3745 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4273 1.7296 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1754 0.4134 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1294 -3.9188 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1010 -2.2067 -2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0970 -2.8792 2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3892 -3.8078 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0240 -4.1975 1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7019 -1.5591 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3162 -1.6798 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3445 -0.1114 0.2801 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 17 2 0 0 0 0
5 15 1 0 0 0 0
5 24 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 27 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 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 22 1 0 0 0 0
11 14 2 0 0 0 0
11 23 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
4.2 InChl
InChI=1S/C13H14N4O3S/c1-9-7-8-14-13(15-9)17-21(19,20)12-5-3-11(4-6-12)16-10(2)18/h3-8H,1-2H3,(H,16,18)(H,14,15,17)
4.3 InChlKey
PHFJZKMLXDFUNB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)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
