3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
5.4111 -0.1637 -0.4039 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9541 1.8585 0.5970 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3267 -2.7782 -0.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5447 2.8426 0.6858 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8779 -1.3688 0.1483 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7203 1.4847 0.2906 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9448 -0.8184 -0.1745 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2780 0.1278 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1997 0.2308 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3072 -1.1611 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4127 1.1230 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0538 -0.0679 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9192 -1.0631 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0248 1.2208 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9428 0.5626 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3389 -0.6690 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0760 1.7415 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3324 0.6788 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1557 -1.7891 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9751 -2.4447 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1951 2.3040 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5444 -1.6795 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1310 -0.4477 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1680 0.1951 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6426 0.0003 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3167 2.6772 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7373 -2.5965 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3440 -1.9164 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5426 2.1494 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0965 2.2701 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7081 -2.7551 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7856 -2.6848 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3798 -2.3843 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2727 -3.2849 0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6196 2.8428 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0046 2.0011 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5655 3.0014 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2031 -0.3044 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9792 1.2407 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8738 -0.4439 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2525 0.2801 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9434 0.5940 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5980 3.6636 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1780 2.2423 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4850 2.7943 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1190 -1.9162 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0236 -2.2852 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2035 -3.5714 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8282 -1.4601 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 17 2 0 0 0 0
5 25 1 0 0 0 0
5 49 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 30 1 0 0 0 0
7 9 2 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
11 21 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
18 23 2 0 0 0 0
19 22 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
4.2 InChl
InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)
4.3 InChlKey
NETXMUIMUZJUTB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1OCCO)C)C2=NC3=C(C(=CC(=C3)OC)OC)C(=O)N2
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
