3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
1.6739 -1.0152 -0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3122 -1.0912 0.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8878 2.6898 1.5803 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9994 -1.3710 -0.0921 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6389 0.5146 -0.5882 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0216 0.8189 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7679 -0.7497 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2911 1.6156 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1875 -0.6360 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7733 1.2866 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4555 -1.6158 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0626 -2.7323 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8510 1.9555 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3242 -2.9212 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4812 2.7368 -0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9691 -3.4997 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2362 -0.5384 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5436 0.1340 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7261 -0.6058 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5764 1.4987 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9415 0.0190 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7919 2.1234 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9743 1.3834 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0415 1.0601 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1303 2.5411 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 -3.1633 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1155 1.0574 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7496 2.5720 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1891 -3.5735 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2594 3.4175 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3450 2.8874 -2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5573 3.0440 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0345 -4.5594 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 -1.3664 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5629 0.1748 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7132 -1.6701 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6614 2.0850 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2891 2.8950 2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8622 -0.5571 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8175 3.1858 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9206 1.8698 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 9 2 0 0 0 0
3 13 1 0 0 0 0
3 38 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 11 1 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
10 15 1 0 0 0 0
11 14 2 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 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 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-hydroxyethyl)-2-methyl-9-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
4.2 InChl
InChI=1S/C18H18N2O3/c1-13-15(9-11-21)18(22)20-10-5-8-16(17(20)19-13)23-12-14-6-3-2-4-7-14/h2-8,10,21H,9,11-12H2,1H3
4.3 InChlKey
AYNDDJMEHBUOGI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N2C=CC=C(C2=N1)OCC3=CC=CC=C3)CCO
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
