3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-3.1800 4.2893 1.8609 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 1.8060 -1.2783 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3910 0.3520 -1.0508 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6695 -1.6996 0.1244 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4972 -2.7653 -1.0898 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5137 1.2617 -1.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9307 -0.8669 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5737 -0.1793 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7235 0.7591 -0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4083 2.0186 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0092 -1.3690 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9175 0.1206 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4814 -1.2371 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8101 -2.2611 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7900 1.8986 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1163 2.8416 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7037 -0.7773 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1510 -1.9673 1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6469 2.6015 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7406 3.5448 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2601 -1.4349 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1221 3.4247 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6811 -1.8173 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5380 -1.6140 1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2052 -2.3914 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8740 -1.9857 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3000 -2.5522 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0506 0.6845 -2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1037 1.9856 -2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3673 1.0434 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8071 -1.3225 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3924 -3.1941 1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2148 1.2648 -1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1884 2.9558 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7470 -0.5488 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7631 -2.6670 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8662 -1.3022 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7214 2.4978 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3177 4.1834 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1814 -1.1659 2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6066 -2.6025 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5603 -1.8362 1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3325 -2.8591 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 9 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 7 2 0 0 0 0
4 11 1 0 0 0 0
5 25 1 0 0 0 0
5 27 2 0 0 0 0
6 10 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 14 2 0 0 0 0
12 17 1 0 0 0 0
12 30 1 0 0 0 0
13 21 2 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 20 2 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(4-chlorophenyl)methyl]-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one
4.2 InChl
InChI=1S/C22H16ClN3O/c23-18-10-7-17(8-11-18)15-26-21(12-9-16-4-3-13-24-14-16)25-20-6-2-1-5-19(20)22(26)27/h1-14H,15H2/b12-9+
4.3 InChlKey
AQNDWTVLZSMOQU-FMIVXFBMSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)C=CC3=CN=CC=C3)CC4=CC=C(C=C4)Cl
4.5 lsomeric SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)/C=C/C3=CN=CC=C3)CC4=CC=C(C=C4)Cl
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
