3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 21 0 0 0 0 0 0 0999 V2000
-1.8499 -1.6034 0.5403 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8487 0.3696 -0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6533 1.6292 0.1031 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8184 -1.8147 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6969 -0.3304 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5320 0.2883 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 -2.2765 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7799 -0.4565 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7274 1.7104 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0468 0.1550 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4985 2.3292 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3913 -2.2664 0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2866 -2.1969 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7749 -1.8928 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3116 -3.3702 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8409 -1.9599 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6525 2.2735 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8009 0.9101 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6366 0.6065 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6263 -0.6301 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4018 3.4067 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 5 2 0 0 0 0
2 9 1 0 0 0 0
3 6 2 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
6 8 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
9 11 2 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3-ethylpyrazin-2-yl)ethanone
4.2 InChl
InChI=1S/C8H10N2O/c1-3-7-8(6(2)11)10-5-4-9-7/h4-5H,3H2,1-2H3
4.3 InChlKey
PPJSYGVFDJEMRP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=NC=CN=C1C(=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