3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
26 27 0 0 0 0 0 0 0999 V2000
0.6431 -2.9724 -0.1083 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.6347 2.3831 0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4037 0.7743 1.1124 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3138 -1.5820 -0.0106 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3630 1.1319 0.0236 N 0 3 0 0 0 0 0 0 0 0 0 0
1.3623 -0.6191 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0440 0.7463 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0389 -1.1866 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4202 0.1133 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7282 -0.9640 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0403 1.7334 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0717 -2.3046 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8186 0.5739 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7255 0.0159 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3816 1.3625 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4881 0.7942 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0499 -2.0025 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7954 2.7914 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0968 -1.9351 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8871 -2.9374 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0433 -2.9216 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1570 2.1227 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7714 -0.2770 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8075 0.5647 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7918 1.8412 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3608 0.1406 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
3 13 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
7 11 2 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 23 1 0 0 0 0
15 22 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
M CHG 2 1 -1 5 1
4. 国际命名与标识
4.1 IUPAC Name
1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone
4.2 InChl
InChI=1S/C11H10N2O3/c1-7-11(8(2)14)13(16)10-6-4-3-5-9(10)12(7)15/h3-6H,1-2H3
4.3 InChlKey
CUJMCPPBTUATEJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)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
