3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-1.3626 2.4239 -0.9011 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3933 1.5234 -1.1025 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3540 2.5290 0.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7013 0.4117 0.1299 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3774 -1.1270 0.8256 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 -2.7461 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1192 -1.8312 1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3137 -3.7749 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1306 -0.7933 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6721 -4.6560 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6283 1.3319 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0497 0.9454 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6841 0.7934 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3641 -0.2574 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7655 -5.6528 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0609 1.7825 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2238 1.4839 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4674 0.4670 -0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7094 -0.6172 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3968 1.4120 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7217 0.2134 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5684 1.8543 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8121 0.8372 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3625 1.5309 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7646 1.9159 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6616 -3.2736 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5817 -2.1647 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7776 -1.3564 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5567 -2.4223 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 -4.3999 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2116 -3.2531 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7834 -5.1993 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0113 -4.0312 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0050 -6.2731 -1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4479 -6.3142 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6799 -5.1386 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8292 2.7233 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6123 1.7394 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0454 -0.0606 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9775 -1.5526 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1841 2.0587 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7621 -0.0760 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9782 2.3940 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3931 0.5677 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3382 1.7873 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 25 1 0 0 0 0
2 45 1 0 0 0 0
3 25 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 9 2 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 22 1 0 0 0 0
17 38 1 0 0 0 0
18 23 2 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-oxo-2-pentylquinazolin-3-yl)benzoic acid
4.2 InChl
InChI=1S/C20H20N2O3/c1-2-3-4-9-18-21-17-8-6-5-7-16(17)19(23)22(18)15-12-10-14(11-13-15)20(24)25/h5-8,10-13H,2-4,9H2,1H3,(H,24,25)
4.3 InChlKey
FTHCCEBOKJEOQY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)C(=O)O
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
