3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
4.9955 -2.6277 0.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9027 -0.6168 0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7404 -0.3426 -1.4296 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5315 -0.2121 0.3352 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4715 2.6858 0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1516 2.0533 0.1948 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8818 0.3653 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8352 1.3917 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5502 0.7678 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2737 -0.9842 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6229 -1.3190 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1784 1.0279 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5761 -0.3117 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7994 -0.2446 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7594 -0.9771 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1739 0.4547 -1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4502 -0.3106 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0817 -1.0101 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4963 0.4218 -1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 2.9461 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7396 -0.1735 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9531 -3.5964 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8148 0.4749 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6127 0.8305 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8381 -1.0134 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6185 1.0003 1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8441 -0.8436 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7342 0.1633 1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5024 -1.7416 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8848 1.8497 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7362 -0.9218 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4859 -1.5307 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4474 1.0217 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7982 -1.6080 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7771 0.9664 -2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8634 3.9902 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3008 -3.5827 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4312 -4.5813 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3954 -3.4931 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8231 0.0490 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7744 1.1190 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6749 1.0337 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7658 1.5103 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9246 -1.7979 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5358 1.7876 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7130 -1.4952 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5180 0.2962 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 31 1 0 0 0 0
5 8 1 0 0 0 0
5 20 2 0 0 0 0
6 9 2 0 0 0 0
6 20 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 29 1 0 0 0 0
11 13 2 0 0 0 0
12 13 1 0 0 0 0
12 30 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 32 1 0 0 0 0
16 19 2 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7-dimethoxy-N-(4-phenoxyphenyl)quinazolin-4-amine
4.2 InChl
InChI=1S/C22H19N3O3/c1-26-20-12-18-19(13-21(20)27-2)23-14-24-22(18)25-15-8-10-17(11-9-15)28-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,23,24,25)
4.3 InChlKey
DMWVGXGXHPOEPT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)OC4=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
