3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 0 0 0 0 0 0999 V2000
5.9295 -2.1408 0.4034 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.4457 -1.2687 0.6818 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6867 2.7926 -0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4473 2.4049 -0.2777 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1658 -1.7112 -0.2881 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2981 -3.1297 -0.4252 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8406 0.5957 -0.1062 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3613 -1.2295 0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4776 -1.8470 -1.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8742 -2.7543 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0258 -2.0134 -1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6381 -2.9007 0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1378 -0.7916 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7383 -3.3056 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8529 1.5753 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4781 1.0617 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4184 -0.3223 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2275 1.0562 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7185 -0.8183 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0594 1.8951 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4224 0.6797 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3151 1.9339 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8065 0.0510 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6044 1.4270 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2596 2.3465 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7415 1.1311 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1600 1.9646 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4515 1.4823 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4045 0.2262 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5098 1.8088 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4159 -0.7031 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5214 0.8796 1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4744 -0.3763 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6592 -0.9829 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8783 -2.7224 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3245 -2.5120 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3148 -3.7008 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4663 -1.0877 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4919 -2.2156 -2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8198 -3.7568 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0545 -2.0201 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2393 -3.4542 -1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1932 -2.4491 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9380 -4.2000 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7455 2.1927 -1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1003 0.0646 1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1786 3.0108 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8097 -0.3461 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4501 2.1048 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5809 2.9929 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4129 0.8412 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6095 -0.0423 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5511 2.7855 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3879 -1.6766 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3455 1.1336 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 33 1 0 0 0 0
3 15 2 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 13 2 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
20 25 1 0 0 0 0
20 45 1 0 0 0 0
21 26 2 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 52 1 0 0 0 0
30 32 2 0 0 0 0
30 53 1 0 0 0 0
31 33 2 0 0 0 0
31 54 1 0 0 0 0
32 33 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-fluoro-3-[4-(4-fluorophenoxy)phenyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-one
4.2 InChl
InChI=1S/C25H22F2N4O2/c1-29-13-15-30(16-14-29)25-28-23-21(3-2-4-22(23)27)24(32)31(25)18-7-11-20(12-8-18)33-19-9-5-17(26)6-10-19/h2-12H,13-16H2,1H3
4.3 InChlKey
NUGPMKZYSBKNPU-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=NC3=C(C=CC=C3F)C(=O)N2C4=CC=C(C=C4)OC5=CC=C(C=C5)F
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
