3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 29 0 0 0 0 0 0 0999 V2000
0.0984 2.1440 -0.1214 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4882 3.2723 0.5921 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5709 2.3448 -1.4858 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3760 1.5071 0.8433 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5643 0.1383 -0.6665 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8853 -2.2705 -0.1165 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0712 0.8476 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0529 0.7952 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0239 -0.1357 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8995 0.2115 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9400 -1.2237 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9872 -0.2405 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9583 -1.1713 -1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6996 -0.8496 1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2231 -2.0837 0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9168 -2.2083 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0585 -1.0773 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2793 1.6688 1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1043 1.5455 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2685 -0.1158 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7463 -0.2713 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9108 -1.9319 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1548 -0.7397 2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0897 -2.9472 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5962 -2.3102 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8502 -2.9846 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3328 -3.1606 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5903 -1.1216 -1.9363 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 7 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 10 1 0 0 0 0
5 17 2 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
9 13 2 0 0 0 0
9 20 1 0 0 0 0
10 14 2 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
14 23 1 0 0 0 0
15 16 2 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-N-pyridin-2-ylbenzenesulfonamide
4.2 InChl
InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
4.3 InChlKey
GECHUMIMRBOMGK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N
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