3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-5.1559 -0.6900 -0.2382 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7967 3.5280 0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6641 -2.9750 0.5637 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5763 0.3093 0.2233 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4225 1.2676 0.0409 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2980 -0.3772 0.1077 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6116 1.1774 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0827 -0.8118 1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6276 0.3280 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1224 -1.5743 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2497 0.6204 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9588 -0.0530 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8997 1.9207 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9983 -1.1308 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5207 2.3301 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7828 1.5460 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7139 0.5826 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2952 -0.8000 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6760 -2.5617 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1824 0.8627 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6123 -3.4991 -0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2154 1.9161 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1046 1.7146 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5441 -0.4103 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2864 -1.4978 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1815 -0.1386 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4627 0.9511 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5856 -2.3501 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6696 -2.0651 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6129 2.7350 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0678 2.5930 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0925 -1.5358 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6146 0.4394 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6977 0.4265 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3929 1.9377 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4320 -3.7929 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9958 -3.0514 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0561 -4.3970 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 15 2 0 0 0 0
3 19 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 11 1 0 0 0 0
6 12 2 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
16 17 2 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-acetyl-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
4.2 InChl
InChI=1S/C15H17N3O3/c1-10-7-12(11(2)19)15-16-13(8-14(20)18(15)9-10)17-3-5-21-6-4-17/h7-9H,3-6H2,1-2H3
4.3 InChlKey
LEYQJUBFWATMMS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN2C(=O)C=C(N=C2C(=C1)C(=O)C)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
