3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
5.1737 -0.7420 0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4565 -3.2871 0.9752 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7289 3.5312 -0.2126 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6022 0.2675 -0.2244 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3822 1.2838 -0.0483 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3170 -0.3827 -0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0865 -0.8966 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6540 1.1480 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2804 0.5983 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1248 -1.6328 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6670 0.3224 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9363 -0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9893 -1.1114 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9466 1.9015 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5468 -2.5408 0.1755 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4679 2.3310 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2785 -0.7460 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6797 0.6387 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7368 1.5848 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5055 -3.1667 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1438 0.9412 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5435 -0.5452 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2785 -1.5863 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2743 1.9246 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1452 1.6390 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5719 -2.4433 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6749 -2.0756 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2242 -0.0954 1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5132 0.9499 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6689 2.7024 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5689 -2.6302 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0690 -1.4867 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0076 2.6347 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4985 -3.1776 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1823 -4.2118 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8164 -2.6347 -1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5708 0.5686 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6742 0.4702 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3405 2.0177 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1344 -4.2039 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 15 1 0 0 0 0
2 40 1 0 0 0 0
3 16 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 14 2 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 20 1 0 0 0 0
15 31 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(1-hydroxyethyl)-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
4.2 InChl
InChI=1S/C15H19N3O3/c1-10-7-12(11(2)19)15-16-13(8-14(20)18(15)9-10)17-3-5-21-6-4-17/h7-9,11,19H,3-6H2,1-2H3
4.3 InChlKey
VIXZNJXTMFRZSC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)O)N3CCOCC3
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
