3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-4.2264 -1.3096 -0.4308 S 0 0 0 0 0 0 0 0 0 0 0 0
6.4648 -1.5472 0.0530 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.6156 -0.9342 -0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5320 -2.1346 -1.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9240 0.1786 -0.9403 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0636 3.6128 0.4281 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0637 -0.1338 1.6937 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1678 -2.1526 1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2827 0.1373 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1510 1.2969 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9137 0.1338 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7257 -2.4418 1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9949 -3.4285 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8939 1.3004 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7648 2.4813 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2285 1.3213 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1353 2.4566 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9538 2.4857 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2460 -0.2636 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2659 3.5943 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9334 0.0638 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8596 -1.0228 -1.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2615 -0.3799 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8573 -1.1420 -0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1729 -1.4744 -1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2361 -0.6978 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6173 -1.4788 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4472 -0.7860 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6923 -3.0514 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1710 -1.5264 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1879 -2.9880 0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9941 -3.9366 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0362 -3.2138 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6031 -4.1266 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9590 1.3323 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6374 3.3545 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4000 -0.3735 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0163 2.5643 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7789 4.5346 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4639 0.6340 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3234 -1.2759 -2.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6457 -2.0667 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0198 -0.6318 2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
5 16 1 0 0 0 0
5 19 1 0 0 0 0
5 37 1 0 0 0 0
6 15 2 0 0 0 0
6 20 1 0 0 0 0
7 23 1 0 0 0 0
7 26 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 2 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 25 2 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(6-propan-2-ylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine
4.2 InChl
InChI=1S/C19H17N3O2S2/c1-12(2)26(23,24)14-4-5-16-15(10-14)17(7-8-20-16)22-13-3-6-19-18(9-13)21-11-25-19/h3-12H,1-2H3,(H,20,22)
4.3 InChlKey
ZCDBTQNFAPKACC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)S(=O)(=O)C1=CC2=C(C=CN=C2C=C1)NC3=CC4=C(C=C3)SC=N4
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
