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
2.5897 -1.5763 2.1490 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.7247 1.4259 -1.3784 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6594 -2.0464 -0.8947 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7921 -0.2826 -0.6457 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4839 0.7500 -0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5987 2.8904 0.4090 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7794 3.2727 0.3364 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9178 1.0755 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3560 1.6005 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9863 1.9780 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1461 -0.2758 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4455 -0.7369 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7497 1.0692 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5116 0.1470 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2763 1.4896 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7573 -0.0013 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7535 -1.2257 0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7108 0.2521 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4985 3.6584 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2056 -3.0145 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6851 -0.1359 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7032 -2.1966 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6604 -0.7187 -1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6567 -1.9431 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1114 -4.2259 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7296 -1.2298 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3265 -0.9818 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6695 1.1985 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1056 2.0350 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4531 0.0659 -0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1173 2.1758 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3387 4.7024 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1796 -3.3032 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2177 -2.6070 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1471 -0.2055 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1695 0.8446 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7139 -3.1558 1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4029 -0.5210 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3963 -2.6989 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1436 -3.9471 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1194 -4.6509 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7837 -4.9955 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2798 -1.1844 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2569 -2.2165 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4402 -1.1401 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 30 1 0 0 0 0
6 9 2 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 19 2 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
10 15 2 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 22 2 0 0 0 0
18 23 1 0 0 0 0
19 32 1 0 0 0 0
20 25 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 26 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 24 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2-chloro-6-fluorophenyl)methyl]-6,7-diethoxyquinazolin-4-amine
4.2 InChl
InChI=1S/C19H19ClFN3O2/c1-3-25-17-8-12-16(9-18(17)26-4-2)23-11-24-19(12)22-10-13-14(20)6-5-7-15(13)21/h5-9,11H,3-4,10H2,1-2H3,(H,22,23,24)
4.3 InChlKey
CSNJUXBSCBRAOR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C=C2C(=C1)C(=NC=N2)NCC3=C(C=CC=C3Cl)F)OCC
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
