3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
0.1862 3.4949 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0403 -0.0593 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2561 -2.2235 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4201 -0.0589 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 2.3377 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5573 0.9695 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8232 -0.1172 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5204 -1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2534 1.1406 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5075 1.1108 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7295 -0.3920 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5183 -1.3259 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4104 2.4204 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9141 -1.3024 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9024 1.1220 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2845 -2.5084 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6027 -0.0860 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0295 -0.9936 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6793 -2.5837 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3894 -0.5383 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3330 0.6455 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0631 -2.3006 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3416 3.1983 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4534 2.0586 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1966 -3.1050 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2545 -2.8170 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2570 -2.8180 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6896 -0.0651 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6610 -3.0322 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2481 -3.2914 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7248 -2.4306 0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5572 -1.1479 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5575 -1.1495 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3753 0.3148 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1616 1.2741 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1613 1.2757 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 18 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 23 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 11 2 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
11 18 1 0 0 0 0
12 14 2 0 0 0 0
12 22 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 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 21 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 1,8-dimethyl-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
4.2 InChl
InChI=1S/C15H15N3O3/c1-4-21-15(20)12-9(3)18-11-7-8(2)5-6-10(11)16-14(19)13(18)17-12/h5-7H,4H2,1-3H3,(H,16,19)
4.3 InChlKey
BVPLEJDDLMHQKI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(N2C3=C(C=CC(=C3)C)NC(=O)C2=N1)C
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
