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
-3.1419 2.4637 0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9939 0.4132 -0.2626 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8315 1.7485 1.1871 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3549 0.1404 0.4330 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5045 -2.8183 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7895 -2.1377 0.2720 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9706 -0.4856 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8958 -1.5318 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3636 -0.8605 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3911 0.8557 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7413 1.1628 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2406 -1.1959 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6669 0.1356 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7081 0.1978 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6117 0.9534 0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1621 -0.5001 -1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1834 -3.0513 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9565 1.0105 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5068 -0.4428 -1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4040 0.3124 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1936 3.1392 -1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7652 0.4909 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6871 1.6769 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9797 -1.9871 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0917 0.8563 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2645 1.4980 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4814 -1.0846 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1253 -4.0895 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8548 -0.9837 -2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4501 0.3537 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1995 3.1755 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5356 4.1628 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8998 2.6451 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7507 -0.4676 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7981 0.7245 0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3871 1.2852 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3520 2.1635 1.9245 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 18 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
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
3-[(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)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)
4.3 InChlKey
BNDYIYYKEIXHNK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=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
