3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-1.5587 -0.1584 2.1653 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1180 1.5640 -0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3228 1.1648 -0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2123 -0.7571 -0.1318 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4117 0.5121 0.9773 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7838 -2.0469 -0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1495 2.8613 -0.0979 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6505 -0.7496 -0.1771 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1531 -0.0213 -1.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6708 -0.0093 -1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1618 -0.0948 1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4909 -1.9597 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4538 0.4780 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2155 0.6277 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9292 0.3979 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5316 -0.8624 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2979 -3.2478 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7049 1.5627 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9281 -0.9432 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0949 1.4668 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7065 0.2154 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0859 -1.7505 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7934 -0.5263 -2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8219 1.0177 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0704 -1.0275 -1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0375 0.5553 -2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7811 0.9293 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9457 -3.3035 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3839 -4.1039 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8916 -3.3238 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4197 -1.9128 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7167 2.3586 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7895 0.1406 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7570 3.6701 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1488 2.9948 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 27 1 0 0 0 0
6 12 2 0 0 0 0
6 16 1 0 0 0 0
7 18 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 21 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
4.2 InChl
InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20)
4.3 InChlKey
RSNPAKAFCAAMBH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC2=CC=CC(=C2C(=O)N1C3CCC(=O)NC3=O)N
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
