3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
2.5371 2.2985 -0.1551 S 0 0 0 0 0 0 0 0 0 0 0 0
3.7209 2.6314 0.6150 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3184 2.9229 -1.4457 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5256 -1.2086 -0.3851 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1660 0.1595 1.8891 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7903 0.2698 -0.8494 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1452 2.4980 0.8408 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6085 -4.7696 -1.2260 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5443 0.8485 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9664 0.4419 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0962 1.9432 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7463 0.9895 1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6378 -0.5552 1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8028 -1.0976 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8766 1.8114 -1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4522 -0.6887 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6613 2.3536 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5603 0.5457 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3907 0.6945 -2.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5122 -2.1243 2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8719 -0.3199 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2610 0.0331 -1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8843 -1.6982 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2736 -1.3452 -1.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5853 -2.2109 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4722 -0.8005 2.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -3.6229 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3001 0.6693 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1628 -0.8481 2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2808 2.1678 -2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1935 3.1157 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3093 2.4512 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3351 0.1762 -2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5983 1.7684 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7092 0.4619 -2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5045 -1.7632 2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9641 -2.3591 2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6300 -3.0564 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0113 0.6815 -2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1183 -2.4204 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0372 -1.7300 -2.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6808 -0.2434 3.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3799 -1.3648 2.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6168 -1.4508 3.1108 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 7 1 0 0 0 0
1 18 1 0 0 0 0
4 16 2 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 32 1 0 0 0 0
8 27 3 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 28 1 0 0 0 0
13 14 2 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
17 31 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-cyano-N-(1,3-dimethyl-2-oxoquinolin-6-yl)-2-methoxybenzenesulfonamide
4.2 InChl
InChI=1S/C19H17N3O4S/c1-12-8-14-10-15(5-6-16(14)22(2)19(12)23)21-27(24,25)18-7-4-13(11-20)9-17(18)26-3/h4-10,21H,1-3H3
4.3 InChlKey
UEMQPCYDWCSVCU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=CC(=C2)NS(=O)(=O)C3=C(C=C(C=C3)C#N)OC)N(C1=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
