3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 0 0 0 0 0 0999 V2000
-1.9755 -0.7736 0.7441 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5987 0.9260 -0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4594 -1.6333 0.1006 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4866 1.9787 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2998 0.7386 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2598 -0.5185 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1276 2.5378 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3178 -0.1888 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7581 -1.4458 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5845 -1.6211 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2397 1.8377 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1928 2.7423 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3703 2.7618 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6649 3.4643 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8400 1.8305 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3615 -0.0391 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3366 -2.3411 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6587 -1.7964 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0825 -2.5843 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4099 -1.0044 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 5 2 0 0 0 0
2 8 1 0 0 0 0
3 6 2 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 9 2 0 0 0 0
8 16 1 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
4. 国际命名与标识
4.1 IUPAC Name
2-ethyl-3-methylsulfanylpyrazine
4.2 InChl
InChI=1S/C7H10N2S/c1-3-6-7(10-2)9-5-4-8-6/h4-5H,3H2,1-2H3
4.3 InChlKey
XYHPPOMSLGJAAM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=NC=CN=C1SC
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