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
6.3311 0.6995 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5591 -2.1645 -0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8105 0.1728 -0.0331 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8460 0.3886 -0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5442 -1.8105 0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1805 0.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2025 0.3057 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0404 -0.5608 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3696 -0.8693 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0727 -1.0203 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0080 -0.8309 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7791 1.5740 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7297 1.8328 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4178 -0.3531 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9763 0.5702 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2066 -1.9533 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3965 -0.6984 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1676 1.7065 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1095 2.0298 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9571 0.9321 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0981 -0.5035 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2843 1.0441 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6486 -1.8485 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1604 2.4677 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0762 2.7029 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0945 -1.2053 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8544 -2.9778 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9665 -1.6212 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6136 2.6973 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5167 3.0362 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0337 1.0716 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9362 -1.1006 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9190 -1.0784 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1539 -0.2135 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 10 2 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 9 2 0 0 0 0
5 8 1 0 0 0 0
5 16 2 0 0 0 0
6 8 1 0 0 0 0
6 13 2 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 18 2 0 0 0 0
12 24 1 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
14 20 1 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 20 2 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-methoxyphenyl)quinoxaline-2-carboxamide
4.2 InChl
InChI=1S/C16H13N3O2/c1-21-12-8-6-11(7-9-12)18-16(20)15-10-17-13-4-2-3-5-14(13)19-15/h2-10H,1H3,(H,18,20)
4.3 InChlKey
UUFCEPQEIQOEAL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)NC(=O)C2=NC3=CC=CC=C3N=C2
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
