3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-3.8099 2.4750 0.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6254 0.4492 -0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8976 1.0776 0.4528 O 0 5 0 0 0 0 0 0 0 0 0 0
6.6302 -0.1380 -1.3554 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6507 0.1261 0.6877 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1541 -2.7956 -0.1650 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1081 -2.1369 0.3405 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1671 0.4358 -0.3403 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.6430 -0.4781 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5498 -1.5120 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3219 -0.8622 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0682 0.8604 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4046 1.1770 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8813 -1.1666 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3120 0.1621 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0283 0.2049 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8675 0.9106 1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5709 -0.4247 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8468 -3.0383 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7733 0.3562 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2369 0.9861 1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9404 -0.3493 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7658 3.2280 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4881 0.4526 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3777 1.6724 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6059 -1.9481 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3331 0.7993 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4634 1.4053 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9416 -0.9692 -1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5343 -4.0741 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8551 1.5444 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3228 -0.8494 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7392 3.2917 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1243 4.2390 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4153 2.7780 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5113 -0.5372 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4974 0.7039 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1651 1.2040 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 24 1 0 0 0 0
3 8 1 0 0 0 0
4 8 2 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
5 27 1 0 0 0 0
6 10 1 0 0 0 0
6 19 2 0 0 0 0
7 11 2 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 14 2 0 0 0 0
12 13 1 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 21 1 0 0 0 0
17 28 1 0 0 0 0
18 22 2 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
M CHG 2 3 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
6,7-dimethoxy-N-(4-nitrophenyl)quinazolin-4-amine
4.2 InChl
InChI=1S/C16H14N4O4/c1-23-14-7-12-13(8-15(14)24-2)17-9-18-16(12)19-10-3-5-11(6-4-10)20(21)22/h3-9H,1-2H3,(H,17,18,19)
4.3 InChlKey
IJPROWBQSHRNDZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)[N+](=O)[O-])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
