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
-0.6957 1.7050 -0.4594 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5752 -2.6673 0.2562 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.4558 -1.4880 -1.2356 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2660 2.2693 0.4285 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0385 0.6768 -0.2502 N 0 3 0 0 0 0 0 0 0 0 0 0
1.7199 -1.5247 0.1375 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6998 -0.1273 0.6422 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5318 -0.6734 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4743 0.8909 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3239 -1.7035 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3007 -0.2263 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9887 -0.8156 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9975 2.1908 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6844 0.0073 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1912 -3.1291 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1443 -0.1122 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3687 2.3911 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2114 1.3011 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7211 1.0353 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3586 3.0573 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3854 -0.8102 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1259 -3.7483 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2812 -3.1923 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1807 -3.5726 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1971 0.4049 1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4135 -0.0077 1.7533 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5293 -1.0679 0.3270 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7790 3.3955 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2821 1.4538 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8144 1.0192 -0.0672 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4059 0.9790 -1.1584 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6580 2.9778 -0.1099 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
M ISO 4 26 2 27 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
3-methyl-4-oxido-1-oxo-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)quinoxalin-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)/i6D2,7D2
4.3 InChlKey
TURHTASYUMWZCC-KXGHAPEVSA-N
4.4 Canonical SMILES
CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)NCCO
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])O)NC(=O)C1=C(N(C2=CC=CC=C2[N+]1=O)[O-])C
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
