3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-4.9044 1.1846 0.6123 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3247 4.1615 0.2529 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 -2.2928 1.6529 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9104 2.2009 -0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1646 0.7090 1.1659 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4043 -2.6684 -0.6346 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2874 1.4162 -0.1046 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9083 1.7165 1.8946 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7755 -3.5650 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4887 -3.8042 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5582 -2.3757 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7074 -0.8380 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1035 -0.9564 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8655 0.2123 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8233 -1.9816 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1088 0.4012 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5121 -2.5570 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3103 -1.1232 -1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9369 1.4875 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9976 -0.1913 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2365 -1.4578 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0346 -0.0241 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7401 -2.1969 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2525 0.0938 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4042 2.8107 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1288 -2.2863 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8856 -1.1393 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2045 3.1950 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0416 4.6104 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1213 5.2582 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5387 -3.4173 -2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4023 -4.4648 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7199 -4.0622 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0546 -4.6488 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7593 -2.3754 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0285 0.5017 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7022 -3.5388 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5630 -0.9807 -2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9768 -1.6099 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8272 0.9539 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1750 -3.1112 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8677 0.9776 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6174 -3.2464 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9698 -1.1999 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5286 2.5046 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3896 2.5936 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2482 1.5738 2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8229 5.1273 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2609 6.3231 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 25 1 0 0 0 0
2 30 1 0 0 0 0
3 15 2 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 35 1 0 0 0 0
7 14 1 0 0 0 0
7 19 2 0 0 0 0
8 46 1 0 0 0 0
8 47 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 14 1 0 0 0 0
13 23 2 0 0 0 0
14 24 2 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 25 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
24 27 1 0 0 0 0
24 42 1 0 0 0 0
25 28 2 0 0 0 0
26 27 2 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
28 29 1 0 0 0 0
28 45 1 0 0 0 0
29 30 2 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(4-sulfamoylphenyl)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide
4.2 InChl
InChI=1S/C22H19N3O3S2/c23-30(27,28)16-9-7-15(8-10-16)11-12-24-22(26)18-14-20(21-6-3-13-29-21)25-19-5-2-1-4-17(18)19/h1-10,13-14H,11-12H2,(H,24,26)(H2,23,27,28)
4.3 InChlKey
QGHYISYCZNANMY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=CS3)C(=O)NCCC4=CC=C(C=C4)S(=O)(=O)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
