3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
2.1579 -1.4537 0.8109 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.8071 0.1720 -2.0278 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1857 -2.2647 1.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8738 -1.5870 -0.6042 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0789 0.4765 -0.4890 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7160 -1.5873 1.7435 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2900 -1.2005 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8910 -1.8506 -1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8777 -0.0392 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3968 -1.6970 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5409 1.8073 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8168 -0.2539 -1.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0984 -1.7030 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4942 -1.0684 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2477 0.5953 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4643 1.7740 1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0683 0.0797 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5790 0.2458 1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9681 3.1553 1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8397 0.5494 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7754 1.0297 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0782 0.3507 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1884 1.1127 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9496 1.3113 -1.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2525 0.6323 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4441 1.4134 -1.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4742 -1.3739 -2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6385 -2.9166 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8321 -2.2743 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8243 -2.0752 -2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6909 2.4832 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0984 2.2328 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6525 -2.5990 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6472 1.4928 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3277 1.1324 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9598 1.3231 1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6049 0.5892 2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8287 -1.4036 2.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7094 0.3815 2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7595 0.8846 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6328 3.0844 2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5264 3.6166 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1342 3.8138 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8167 1.1897 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1421 -0.0218 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8866 1.6868 -2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2114 0.4752 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7418 2.4530 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2608 0.7577 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3116 1.2570 -2.8421 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 6 1 0 0 0 0
1 18 1 0 0 0 0
2 12 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 14 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
13 14 2 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 44 1 0 0 0 0
22 25 2 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-methylphenyl)-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide
4.2 InChl
InChI=1S/C20H24N2O3S/c1-3-12-22-19-10-9-18(13-17(19)8-11-20(22)23)21-26(24,25)14-16-6-4-15(2)5-7-16/h4-7,9-10,13,21H,3,8,11-12,14H2,1-2H3
4.3 InChlKey
IVHKSUMLZQXFPR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN1C(=O)CCC2=C1C=CC(=C2)NS(=O)(=O)CC3=CC=C(C=C3)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
