3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
4.4248 -2.6627 0.0588 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.2803 -0.5436 -0.3963 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8332 2.9710 -0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2543 -0.9145 0.7452 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8564 1.4394 0.2477 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3184 -0.8585 0.5388 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4581 0.7342 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0243 -0.5632 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1787 0.1113 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4628 1.8272 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8071 0.9962 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7307 -0.0479 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9629 -1.6013 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6216 -0.2261 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3095 -1.3456 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8876 2.4759 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1638 0.2665 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6078 -0.8740 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1723 -1.1843 -1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1373 2.0081 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6323 -2.6146 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1360 0.5866 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6379 -1.1057 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5080 3.4246 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2297 2.6317 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7316 2.1593 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7931 0.0079 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5086 -0.2803 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3164 1.3327 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6425 -2.0351 -2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0883 -0.3066 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2299 -1.4451 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 10 2 0 0 0 0
4 18 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
11 12 2 0 0 0 0
11 20 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7-chloro-3,6-dimethyl-4-oxoquinazolin-2-yl)methyl acetate
4.2 InChl
InChI=1S/C13H13ClN2O3/c1-7-4-9-11(5-10(7)14)15-12(6-19-8(2)17)16(3)13(9)18/h4-5H,6H2,1-3H3
4.3 InChlKey
IOWZWQUUABPULJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1Cl)N=C(N(C2=O)C)COC(=O)C
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
