3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 0 0 0 0 0 0999 V2000
1.5262 0.4767 -0.3271 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9840 -0.1714 -1.5495 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7764 1.8994 -0.1376 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1633 -0.3723 1.0125 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1911 0.2107 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9656 1.1026 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7884 -0.8944 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3375 0.8894 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1602 -1.1076 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9347 -0.2157 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9277 -1.8173 1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5210 1.9658 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2043 -1.6042 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3078 0.1396 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9404 1.5826 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6253 -1.9688 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0027 -0.3821 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7361 -2.2530 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9215 -2.3124 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9830 -1.9981 1.6616 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 4 1 0 0 0 0
1 5 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-methylbenzenesulfonamide
4.2 InChl
InChI=1S/C7H9NO2S/c1-8-11(9,10)7-5-3-2-4-6-7/h2-6,8H,1H3
4.3 InChlKey
SVDVKEBISAOWJT-UHFFFAOYSA-N
4.4 Canonical SMILES
CNS(=O)(=O)C1=CC=CC=C1
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