3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-1.9158 -1.4959 -0.7278 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8603 -1.3205 -1.8152 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0701 -2.6098 0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3197 -1.4740 -1.3691 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2847 0.8087 -1.3931 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9141 1.3572 -1.8037 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7817 -1.3169 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9482 -0.0047 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5623 -0.1647 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6353 -0.0588 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9442 1.2329 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0410 -2.3465 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9782 -0.1172 1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8962 -1.0942 1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0995 -2.2355 1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4212 1.1008 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9708 2.3895 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0046 1.0394 2.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0009 2.2928 1.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1376 2.1056 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0676 1.9119 -1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2048 -0.9843 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4414 -3.2522 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9776 -1.0775 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7229 -1.0177 2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3073 -3.0356 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2589 1.2274 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9673 3.3728 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0265 0.9644 3.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0207 3.1933 2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7345 3.0089 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7972 2.6634 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9057 2.2775 -2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8943 0.5421 -2.3996 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 8 1 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
5 9 1 0 0 0 0
5 21 2 0 0 0 0
6 11 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 10 2 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 17 2 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
13 18 1 0 0 0 0
13 24 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 20 2 0 0 0 0
16 27 1 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
18 19 2 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-N-quinolin-8-ylbenzenesulfonamide
4.2 InChl
InChI=1S/C15H13N3O2S/c16-12-7-1-2-9-14(12)21(19,20)18-13-8-3-5-11-6-4-10-17-15(11)13/h1-10,18H,16H2
4.3 InChlKey
NIOOKXAMJQVDGB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)N)S(=O)(=O)NC2=CC=CC3=C2N=CC=C3
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
