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
-3.0128 2.3668 0.1455 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7282 0.2367 -0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5995 0.2852 0.5617 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0619 -2.7980 -0.1736 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1768 -2.0065 0.2368 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6739 -0.4537 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5295 -1.5397 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6753 -0.7591 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1740 0.8576 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5349 1.0947 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8870 -1.2736 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3921 0.0277 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9581 0.4442 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2656 -2.9630 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7899 1.2001 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4895 -0.1525 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 1.3575 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8398 0.0050 -1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6650 0.7601 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0638 3.1185 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5414 0.1918 0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5242 1.7093 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5732 -2.0967 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2724 0.9395 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6360 -3.9788 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3952 1.6709 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8653 -0.7344 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7829 1.9453 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2481 -0.4575 -2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7162 0.8834 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0592 3.2417 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4720 4.1070 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7166 2.6294 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4869 -0.7966 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5770 0.3827 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2330 0.9625 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
3 24 1 0 0 0 0
4 7 1 0 0 0 0
4 14 2 0 0 0 0
5 8 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 9 2 0 0 0 0
7 11 2 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
10 12 2 0 0 0 0
11 12 1 0 0 0 0
11 23 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7-dimethoxy-N-phenylquinazolin-4-amine
4.2 InChl
InChI=1S/C16H15N3O2/c1-20-14-8-12-13(9-15(14)21-2)17-10-18-16(12)19-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,17,18,19)
4.3 InChlKey
MJKCGAHOCZLYDG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC=C3)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
