3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
5.6320 -2.6013 0.1629 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5631 -0.6604 0.6378 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0388 -1.2698 -1.4857 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3417 -0.0223 -0.6861 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0212 2.2201 -0.4714 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3115 2.7675 0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1764 0.0804 0.2352 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6601 0.4689 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3700 0.9203 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6258 1.4603 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0002 -0.8947 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0427 0.0026 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3098 -1.2791 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9286 1.0474 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2748 -0.3067 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8004 0.0543 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9099 -0.7029 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5641 0.7341 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2855 -0.6769 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9397 0.7600 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0267 3.0763 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1853 -0.5601 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5715 -0.3168 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5358 -1.2725 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8478 0.8565 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5166 -3.2684 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4439 -0.7909 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8366 -1.0444 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1486 1.0844 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1430 0.1339 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2632 -1.6741 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6277 -0.7569 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6975 1.7948 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5217 -1.2761 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0860 1.2814 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8851 -1.2479 -1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3267 1.3320 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7798 4.1308 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4423 0.6041 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3131 -2.1978 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1169 1.6408 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4811 -3.2426 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1792 -2.8109 2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8135 -4.3117 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0864 -1.5658 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4288 -1.0827 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5385 0.1633 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6108 -1.7848 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3902 2.0060 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1563 0.3123 1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 26 1 0 0 0 0
2 15 1 0 0 0 0
2 27 1 0 0 0 0
3 22 2 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 9 2 0 0 0 0
5 21 1 0 0 0 0
6 10 1 0 0 0 0
6 21 2 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
7 39 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
10 14 2 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 28 1 0 0 0 0
24 40 1 0 0 0 0
25 29 2 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamide
4.2 InChl
InChI=1S/C23H20N4O3/c1-29-20-12-18-19(13-21(20)30-2)24-14-25-22(18)26-16-8-10-17(11-9-16)27-23(28)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,27,28)(H,24,25,26)
4.3 InChlKey
IMYVCWQAHSYYOO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4)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
