3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 0 0 0 0 0 0999 V2000
-3.5627 -0.3423 0.9712 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1524 1.0406 -1.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7783 1.7661 1.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6870 2.5429 0.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4401 -3.8807 -0.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0169 0.5151 -2.0645 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6238 -0.7948 -0.7376 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4125 -1.8355 0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3203 0.2006 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4266 -0.4206 1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9022 -0.9197 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0695 -0.0128 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6272 0.6499 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6014 1.4025 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3054 -0.5043 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0503 -2.1847 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0041 1.3215 1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3535 -2.7151 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4486 -0.5456 -1.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4436 0.3083 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1404 2.1359 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3579 1.6302 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7949 -0.0199 1.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8830 2.0971 -2.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5739 -1.7419 -2.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7134 -1.2217 1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6603 1.5290 -3.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3145 0.2676 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9722 -1.2682 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2649 -1.7368 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2230 -2.8873 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0976 1.7621 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3203 -2.1619 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3976 -0.0787 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0745 3.1648 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2387 2.2651 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2649 0.8301 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5959 0.2435 2.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5722 2.5564 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1806 2.8565 -2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9444 -2.6009 -2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2771 -1.5218 -3.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5978 -1.9815 -3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6674 -1.0095 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2492 -2.0854 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9058 -1.5090 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2267 2.3121 -3.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9840 1.0540 -3.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3557 0.7550 -2.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 14 1 0 0 0 0
2 24 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 18 2 0 0 0 0
6 19 2 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 30 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 15 1 0 0 0 0
12 17 2 0 0 0 0
15 20 2 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 21 1 0 0 0 0
17 32 1 0 0 0 0
19 25 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 22 2 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 26 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 27 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diethyl 2-acetamido-2-[(2-oxo-1H-quinolin-4-yl)methyl]propanedioate
4.2 InChl
InChI=1S/C19H22N2O6/c1-4-26-17(24)19(21-12(3)22,18(25)27-5-2)11-13-10-16(23)20-15-9-7-6-8-14(13)15/h6-10H,4-5,11H2,1-3H3,(H,20,23)(H,21,22)
4.3 InChlKey
ALGGJCHJAMWLFH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(CC1=CC(=O)NC2=CC=CC=C21)(C(=O)OCC)NC(=O)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
