3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-4.7203 2.6410 -0.5761 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7790 1.0272 0.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1977 2.2873 0.4535 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8642 0.1673 0.1105 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2597 -2.5330 -0.4104 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2294 0.4771 0.1467 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8597 0.6959 0.1275 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5861 -1.0166 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9265 -0.4854 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8171 -0.6629 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4839 -0.1768 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0173 -2.0303 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3887 -2.3645 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0908 -2.8611 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1859 0.8368 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9599 -1.2957 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4788 1.3489 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0987 -0.3551 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5122 0.5386 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2527 -0.7837 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2937 -1.6860 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5695 -0.0093 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5460 1.1296 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6091 3.4015 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7775 0.1336 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9986 1.5757 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6006 0.8784 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2075 -3.0610 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0502 -3.9194 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3754 1.4313 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7984 -2.3216 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0042 -1.4679 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2624 -2.1587 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0480 1.4562 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7774 -0.7622 0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7550 -0.4387 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9811 4.4065 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2090 2.9961 -1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8399 3.5163 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0438 -0.2826 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9233 -0.7171 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5693 -0.1803 1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7222 0.6870 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4465 1.7048 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7220 1.1008 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7035 2.5478 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 24 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 23 2 0 0 0 0
4 10 2 0 0 0 0
4 18 1 0 0 0 0
5 12 2 0 0 0 0
5 21 1 0 0 0 0
6 18 1 0 0 0 0
6 22 1 0 0 0 0
6 34 1 0 0 0 0
7 23 1 0 0 0 0
7 26 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 20 2 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
18 21 2 0 0 0 0
19 20 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[7-(3,4-dimethoxyphenyl)quinoxalin-2-yl]amino]-N-methylacetamide
4.2 InChl
InChI=1S/C19H20N4O3/c1-20-19(24)11-22-18-10-21-14-6-4-12(8-15(14)23-18)13-5-7-16(25-2)17(9-13)26-3/h4-10H,11H2,1-3H3,(H,20,24)(H,22,23)
4.3 InChlKey
LYPCULYCGFOIDA-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)CNC1=CN=C2C=CC(=CC2=N1)C3=CC(=C(C=C3)OC)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
