3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-3.8854 -1.8435 0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6634 0.8214 0.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6772 -0.5060 0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0999 2.1563 0.1836 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6244 -0.1740 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0179 1.1742 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5798 0.4910 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6028 -1.1651 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9585 -0.8471 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3754 1.4813 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3464 0.4818 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9632 0.0950 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1968 1.8032 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6764 -0.1640 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6023 -0.0339 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0160 -0.5478 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9419 -0.4180 -1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6486 -0.6749 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3979 -3.1816 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3302 1.0517 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2394 -2.1868 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6865 2.5226 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9052 2.6232 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1986 -0.0706 2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0663 0.1619 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5664 -0.7481 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4347 -0.5172 -2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6916 -0.9740 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8597 -3.3548 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2713 -3.8421 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8038 -3.4529 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8682 1.8883 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3721 1.3054 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3092 0.1512 -1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
4 6 1 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
6 10 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
9 11 2 0 0 0 0
10 11 1 0 0 0 0
10 22 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 18 2 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 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
4. 国际命名与标识
4.1 IUPAC Name
6,7-dimethoxy-2-phenylquinoxaline
4.2 InChl
InChI=1S/C16H14N2O2/c1-19-15-8-12-13(9-16(15)20-2)18-14(10-17-12)11-6-4-3-5-7-11/h3-10H,1-2H3
4.3 InChlKey
QNOXYUNHIGOWNY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)N=CC(=N2)C3=CC=CC=C3)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