3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-0.3850 3.5406 -0.8627 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7521 -2.5720 0.4458 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5233 0.9090 2.1772 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0023 1.5555 0.4865 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2811 2.3091 -0.4801 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0968 1.1974 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3817 1.3379 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1365 -0.0873 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9098 1.0753 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6909 0.0148 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9185 2.4509 -0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7614 -1.3160 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2946 1.0204 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9839 0.7288 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1461 -1.3742 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5793 2.7486 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9108 -0.2087 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3985 -0.4732 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4595 -0.3923 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7209 -1.6654 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8527 -1.5318 -1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1143 -2.8048 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1801 -2.7379 -1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9129 -3.7245 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6290 2.1805 -1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7738 0.4517 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1101 -0.9002 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8640 3.1404 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1238 -2.1935 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8989 1.9222 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2277 2.9173 2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5621 2.6154 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6555 3.6267 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9884 -0.2529 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9881 0.5436 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8912 -1.7262 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6824 -1.4798 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5907 -3.7441 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4862 -3.6252 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4152 -3.9036 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5606 -4.5870 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2042 -3.6703 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 15 1 0 0 0 0
2 24 1 0 0 0 0
3 14 2 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 27 1 0 0 0 0
12 15 2 0 0 0 0
12 29 1 0 0 0 0
13 17 2 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-methylbenzamide
4.2 InChl
InChI=1S/C19H18N2O3/c1-21(19(23)13-6-4-3-5-7-13)12-15-10-14-11-16(24-2)8-9-17(14)20-18(15)22/h3-11H,12H2,1-2H3,(H,20,22)
4.3 InChlKey
OAPSVQDBGLINBB-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CC1=CC2=C(C=CC(=C2)OC)NC1=O)C(=O)C3=CC=CC=C3
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
