3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
4.0793 -0.5593 0.8985 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6258 2.4413 0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2285 -1.4764 -1.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4603 1.6621 0.1461 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9666 -0.6320 -0.1073 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5756 0.6013 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3044 0.1173 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8712 0.9352 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3475 -0.8968 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8376 1.5127 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8069 0.0199 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2944 2.1645 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6706 -0.1783 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7849 -2.2205 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1659 0.3336 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6533 2.4783 -0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0886 -1.5027 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1481 -2.5222 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5891 1.5628 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5627 -1.4512 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5586 -2.3898 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1064 2.6075 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4917 -0.9394 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5968 2.8905 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4167 0.6037 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0644 -3.0276 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9837 3.4329 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1482 -1.7409 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4760 -3.5536 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6462 1.8134 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3985 -1.8216 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9373 -3.0705 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0756 -2.9791 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 10 2 0 0 0 0
3 20 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 22 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 14 2 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
12 16 2 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
15 19 2 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
17 18 2 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
21 31 1 0 0 0 0
21 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-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate
4.2 InChl
InChI=1S/C16H12N2O3/c1-10(19)21-12-6-4-5-11(9-12)15-17-14-8-3-2-7-13(14)16(20)18-15/h2-9H,1H3,(H,17,18,20)
4.3 InChlKey
RAPQKVQJRFXKQJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=O)N2
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
