3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
6.9150 -0.1005 -0.9592 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 -2.0826 1.5224 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5035 -2.2937 -0.4963 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2261 -0.1234 -0.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1350 -0.3884 0.2931 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5364 2.7583 0.5937 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7133 1.8972 0.6596 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1493 0.4219 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0081 1.5274 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2074 0.6782 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6537 -0.8605 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0221 -1.0490 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3730 1.3102 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8824 0.0379 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4851 -0.3226 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2015 2.8763 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4074 -1.1841 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9784 0.6094 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7688 -1.1161 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3398 0.6774 -1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2351 -0.1853 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8542 -3.1086 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7449 0.0206 -1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0018 -1.7245 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0621 2.1494 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8447 -1.2329 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3042 1.2822 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1723 3.8705 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4544 -1.7946 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6885 1.4047 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9772 -3.2966 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2262 -4.0651 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6443 -2.6338 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5556 1.0301 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8255 -0.1421 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3020 -0.7219 -2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 16 2 0 0 0 0
7 10 2 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 13 2 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 27 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-chloro-2-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine
4.2 InChl
InChI=1S/C16H13ClFN3O2/c1-22-14-6-10-13(7-15(14)23-2)19-8-20-16(10)21-12-4-3-9(17)5-11(12)18/h3-8H,1-2H3,(H,19,20,21)
4.3 InChlKey
YHUIUSRCUKUUQA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=C(C=C3)Cl)F)OC
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
