3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-3.2685 2.4133 0.1482 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0323 0.3368 -0.3981 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6966 0.6961 -0.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2778 0.2019 0.6174 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4531 -2.7987 -0.2004 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7988 -2.0734 0.2576 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0073 -0.4698 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8877 -1.5291 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3301 -0.8138 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4731 0.8536 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8239 1.1297 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2344 -1.2241 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7054 0.0895 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6455 0.3275 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4829 1.0505 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1801 -0.2709 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1337 -3.0018 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8423 1.1740 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5394 -0.1473 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3705 0.5752 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2781 3.1803 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8665 0.3005 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8037 1.6850 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9392 -2.0259 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9563 0.8568 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0855 1.5219 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5518 -0.8277 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2101 -4.0266 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4848 1.7378 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9382 -0.6160 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2635 3.2807 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6631 4.1769 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9314 2.7179 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8468 -0.6944 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8912 0.5230 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5497 1.0540 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8885 0.2206 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 37 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 17 2 0 0 0 0
6 9 2 0 0 0 0
6 17 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 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 26 1 0 0 0 0
16 19 2 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 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
4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol
4.2 InChl
InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-3-5-11(20)6-4-10/h3-9,20H,1-2H3,(H,17,18,19)
4.3 InChlKey
HOZUXBLMYUPGPZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)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
