3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
-3.4935 2.8268 -0.1283 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1229 -0.6509 1.9726 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9114 2.8150 -1.5178 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7436 3.9985 0.6891 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1057 -1.5740 -1.9506 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0236 -2.4486 0.7401 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1073 1.4200 0.6533 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2258 -0.9518 -1.3368 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0805 -2.6365 2.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 -1.9279 2.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2617 -2.7391 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0901 -1.8151 1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8523 -3.8630 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1872 -1.7679 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2319 -4.1325 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6833 -3.7648 -1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9844 -2.3868 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5929 -0.5027 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1296 -1.7392 -1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7272 0.1356 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4940 -0.4799 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7505 2.5202 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9745 2.9544 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1527 1.8443 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9970 2.0370 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3993 2.7129 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2210 1.6027 -1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4219 1.7865 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9369 0.6591 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2807 2.6725 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3107 0.4178 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6546 2.4313 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1695 1.3040 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8482 -0.7577 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8303 -3.4950 2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9284 -2.3256 3.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4097 -0.8526 2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2376 -2.2147 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7984 -3.6797 1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4758 -4.4529 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1746 -4.2018 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0718 -5.1881 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5881 -3.5417 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3365 -4.4827 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9010 -3.8200 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0888 0.0117 1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7450 -2.2228 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3806 0.0033 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1526 1.4733 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4236 3.4696 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7361 1.5001 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 3.0401 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6455 1.0998 -2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2824 -0.0598 -1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9292 3.5790 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3235 3.1254 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2447 1.1808 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8995 -0.3433 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6251 -1.7687 -1.7885 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 7 1 0 0 0 0
1 22 1 0 0 0 0
2 12 2 0 0 0 0
5 34 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 20 1 0 0 0 0
7 49 1 0 0 0 0
8 34 1 0 0 0 0
8 58 1 0 0 0 0
8 59 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 46 1 0 0 0 0
19 21 2 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
24 27 2 0 0 0 0
24 51 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 54 1 0 0 0 0
30 32 2 0 0 0 0
30 55 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]phenyl]benzamide
4.2 InChl
InChI=1S/C26H25N3O4S/c27-25(30)21-4-1-3-20(15-21)17-9-12-23(13-10-17)34(32,33)28-22-11-8-18-5-2-14-29(24(18)16-22)26(31)19-6-7-19/h1,3-4,8-13,15-16,19,28H,2,5-7,14H2,(H2,27,30)
4.3 InChlKey
XGGNCZLDTJOSFV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC(=CC=C4)C(=O)N)N(C1)C(=O)C5CC5
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
