3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-3.7575 -2.7473 -0.3333 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0066 0.5524 -0.8998 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1458 1.4742 1.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9224 0.6435 0.1073 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4348 -1.6984 -0.1371 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8111 -0.9707 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2095 -0.0596 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2333 0.9410 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5943 -0.6598 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7394 -0.0472 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 -2.1953 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7392 -1.3655 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5774 0.2631 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6657 2.2605 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1011 -0.3483 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6065 -2.4964 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5348 -1.5729 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9814 1.5900 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0242 2.5895 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4811 1.4502 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4686 2.3969 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4259 0.9099 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5476 -2.9322 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3468 -0.4966 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9365 3.0615 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9447 -3.4489 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5941 -1.8139 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0369 1.8435 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3310 3.6279 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3141 1.8360 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8402 3.0825 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9807 2.9803 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 20 2 0 0 0 0
4 8 1 0 0 0 0
4 9 2 0 0 0 0
5 9 1 0 0 0 0
5 12 2 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 2 0 0 0 0
8 14 2 0 0 0 0
10 15 1 0 0 0 0
10 22 1 0 0 0 0
11 16 2 0 0 0 0
11 23 1 0 0 0 0
13 18 1 0 0 0 0
13 24 1 0 0 0 0
14 19 1 0 0 0 0
14 25 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 19 2 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-(4-chloroquinazolin-2-yl)phenyl] acetate
4.2 InChl
InChI=1S/C16H11ClN2O2/c1-10(20)21-12-6-4-5-11(9-12)16-18-14-8-3-2-7-13(14)15(17)19-16/h2-9H,1H3
4.3 InChlKey
YWMUDDXQSHDRFX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=N2)Cl
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
