3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
-0.3956 -0.5439 0.6973 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0815 1.3849 -0.4443 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6878 -0.3845 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4329 1.0291 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3129 1.1302 1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0361 -1.3385 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8075 -0.4049 -1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0485 0.7443 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8592 1.6967 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6179 -0.8557 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4460 0.0916 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0330 -2.2828 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7956 -0.2665 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7802 -0.7503 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2006 1.6999 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3584 1.4105 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2719 2.1636 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5472 0.5248 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3121 -2.3241 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1913 -1.4961 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8821 -0.9650 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5668 0.2591 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7576 -0.0734 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9499 -1.4133 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5723 2.7371 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9310 -2.3788 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2244 -2.7098 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2445 -2.8811 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4257 -0.6699 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3026 0.6161 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7174 -1.0006 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 2 0 0 0 0
2 9 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 2 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3-dimethyl-5-(3-methylbutyl)pyrazine
4.2 InChl
InChI=1S/C11H18N2/c1-8(2)5-6-11-7-12-9(3)10(4)13-11/h7-8H,5-6H2,1-4H3
4.3 InChlKey
OGUJUYCURMHXHG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC=C(N=C1C)CCC(C)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
