3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
-0.1224 4.4334 0.2179 S 0 0 0 0 0 0 0 0 0 0 0 0
5.1619 -2.2362 -0.7597 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3422 -0.3585 0.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1989 5.7764 0.6805 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8529 4.2536 -1.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1013 -2.5323 2.4510 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9876 -0.8733 0.7033 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3109 -0.9663 0.7802 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7435 -2.6275 -0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9501 3.6052 1.4624 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 1.2414 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7225 2.0384 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0441 0.0887 0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 -0.2276 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5422 -1.1421 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7263 -0.1660 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6338 3.1370 0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6288 1.6762 -0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3576 3.5115 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4513 3.8737 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4463 2.4129 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9530 -2.8505 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5573 -3.1568 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1161 -1.9880 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0882 -1.3194 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1281 -1.8933 1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7950 0.5863 -1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6723 -2.3287 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5448 0.6821 -0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5944 -1.8325 1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1187 -4.2005 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7230 -4.5068 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6114 1.4352 -2.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9832 1.4831 -1.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0037 -5.0287 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1290 0.8585 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8555 1.9076 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9334 0.4601 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0100 -0.4232 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4781 3.4265 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6844 0.8235 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1396 -0.7355 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4022 4.7212 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6051 2.1092 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5716 -2.5699 1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7296 0.5730 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3153 -0.8986 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5734 -1.2728 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4947 -3.3028 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6161 0.7253 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1084 -4.6273 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1373 -5.1632 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1721 2.0600 -2.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6130 2.1440 -2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1326 -6.0801 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7643 3.0373 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0513 4.0812 2.3670 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 10 1 0 0 0 0
1 19 1 0 0 0 0
2 24 2 0 0 0 0
3 25 2 0 0 0 0
6 30 2 0 0 0 0
7 13 1 0 0 0 0
7 24 1 0 0 0 0
7 42 1 0 0 0 0
8 16 1 0 0 0 0
8 30 1 0 0 0 0
8 47 1 0 0 0 0
9 23 1 0 0 0 0
9 25 1 0 0 0 0
9 49 1 0 0 0 0
10 56 1 0 0 0 0
10 57 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 27 2 0 0 0 0
15 25 1 0 0 0 0
15 26 2 0 0 0 0
16 29 2 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
18 21 2 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 28 2 0 0 0 0
22 31 1 0 0 0 0
23 28 1 0 0 0 0
23 32 2 0 0 0 0
26 30 1 0 0 0 0
26 45 1 0 0 0 0
27 33 1 0 0 0 0
27 46 1 0 0 0 0
28 48 1 0 0 0 0
29 34 1 0 0 0 0
29 50 1 0 0 0 0
31 35 2 0 0 0 0
31 51 1 0 0 0 0
32 35 1 0 0 0 0
32 52 1 0 0 0 0
33 34 2 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
35 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-oxo-N-[3-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]-1H-quinoline-4-carboxamide
4.2 InChl
InChI=1S/C25H22N4O5S/c26-35(33,34)19-10-8-16(9-11-19)12-13-27-24(31)17-4-3-5-18(14-17)28-25(32)21-15-23(30)29-22-7-2-1-6-20(21)22/h1-11,14-15H,12-13H2,(H,27,31)(H,28,32)(H,29,30)(H2,26,33,34)
4.3 InChlKey
UUQNZYDCNYMMBW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NC3=CC=CC(=C3)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
