3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 0 0 0 0 0 0999 V2000
-3.1649 -2.0752 0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2427 -0.1253 0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1128 -4.0671 0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9152 -0.0478 -0.0331 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5078 -0.1533 0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6328 -2.2770 0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6956 -0.7770 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7717 -2.1510 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8506 1.3872 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6040 -0.9364 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1536 -0.7031 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8755 -0.2627 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4205 -2.8607 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0549 -2.8437 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7837 2.0125 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8561 2.1459 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7217 3.4052 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7942 3.5387 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0015 -0.8548 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9951 0.9896 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7270 4.1682 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2338 -0.2019 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2272 1.6427 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3466 1.0469 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4449 -3.9455 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0422 1.4956 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6657 1.7192 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0932 3.8965 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5676 4.1339 0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9452 -1.8228 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1443 1.4769 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6802 5.2526 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1051 -0.6645 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3159 2.6142 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3060 1.5555 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 11 2 0 0 0 0
3 14 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 10 2 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 25 1 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 21 2 0 0 0 0
17 28 1 0 0 0 0
18 21 1 0 0 0 0
18 29 1 0 0 0 0
19 22 1 0 0 0 0
19 30 1 0 0 0 0
20 23 2 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
22 24 2 0 0 0 0
22 33 1 0 0 0 0
23 24 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,7-diphenylpyrimido[4,5-d][1,3]oxazine-2,4-dione
4.2 InChl
InChI=1S/C18H11N3O3/c22-17-14-11-19-15(12-7-3-1-4-8-12)20-16(14)21(18(23)24-17)13-9-5-2-6-10-13/h1-11H
4.3 InChlKey
DHCFTQRFUAPIGP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=NC=C3C(=N2)N(C(=O)OC3=O)C4=CC=CC=C4
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
