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
5.5192 1.4481 -2.1695 I 0 0 0 0 0 0 0 0 0 0 0 0
-3.4657 -2.1805 -0.5664 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0024 0.1276 -0.3733 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2768 -0.7062 0.4843 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 2.6559 0.7385 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0374 1.5996 0.8873 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9223 0.3028 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6865 1.4768 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4413 0.4354 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5220 -0.9244 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8918 -0.9886 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0552 1.3838 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6590 0.1670 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6400 -0.7531 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2079 2.6532 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2597 0.1499 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4498 -1.7057 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6352 0.1021 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8250 -1.7534 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4177 -0.8495 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9394 -2.9844 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4423 0.3437 -1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9434 -1.8401 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6722 2.2783 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8886 -1.5322 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6557 3.6062 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6552 0.8829 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0048 -2.4179 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4343 -2.4943 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4910 -0.9043 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1133 -3.2614 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3741 -3.8967 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7130 -2.4544 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1481 1.3403 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5334 0.2757 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0334 -0.4208 -2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 25 1 0 0 0 0
5 8 1 0 0 0 0
5 15 2 0 0 0 0
6 9 2 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 12 2 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
11 13 2 0 0 0 0
12 13 1 0 0 0 0
12 24 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 26 1 0 0 0 0
16 18 1 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 20 2 0 0 0 0
19 20 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3-iodophenyl)-6,7-dimethoxyquinazolin-4-amine
4.2 InChl
InChI=1S/C16H14IN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
4.3 InChlKey
FGCLAQLIXMAIHT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)I)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
