3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
0.2148 2.3734 0.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4828 -2.9822 0.0117 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.3176 0.7875 1.8173 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7911 -0.9021 -1.5225 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4924 1.1234 0.2067 N 0 3 0 0 0 0 0 0 0 0 0 0
1.1678 -1.5899 0.1277 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6431 0.6979 -0.4894 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5390 0.1051 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8784 0.7388 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1567 -1.1942 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1950 -0.6265 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9175 0.5653 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8553 1.7263 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5388 -0.9709 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1528 -2.3109 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0210 1.1333 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1751 1.3562 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5167 0.0096 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9783 -0.0399 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6117 2.7843 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8583 -2.0091 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1472 -1.9403 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8140 -2.9201 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2801 -2.9513 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2032 0.4786 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1646 1.6596 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1918 1.8355 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9355 2.1169 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5459 -0.2828 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0148 0.3095 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8159 -0.6174 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8697 -1.2126 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
2 6 1 0 0 0 0
3 12 2 0 0 0 0
4 19 1 0 0 0 0
4 32 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 25 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 15 1 0 0 0 0
11 14 2 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 18 2 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
M CHG 2 2 -1 5 1
4. 国际命名与标识
4.1 IUPAC Name
N-(2-hydroxyethyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
4.2 InChl
InChI=1S/C12H13N3O4/c1-8-11(12(17)13-6-7-16)15(19)10-5-3-2-4-9(10)14(8)18/h2-5,16H,6-7H2,1H3,(H,13,17)
4.3 InChlKey
TURHTASYUMWZCC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)NCCO
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
