3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 21 0 1 0 0 0 0 0999 V2000
1.0628 0.1640 -0.4997 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.7651 -0.1780 -0.4897 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1300 0.9504 0.3445 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8229 -1.0143 0.2878 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3777 -0.0497 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4739 -1.1976 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1275 1.1574 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4264 0.1678 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5433 1.8826 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2666 -1.9482 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4009 -0.4558 2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1998 0.3332 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1186 -1.9365 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2854 -1.5292 -1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7958 1.8941 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9068 1.4790 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6455 -0.1097 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0775 -0.4288 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5015 -0.2288 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8280 1.1869 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-2,5-diazabicyclo[2.2.1]heptane
4.2 InChl
InChI=1S/C6H12N2/c1-8-4-5-2-6(8)3-7-5/h5-7H,2-4H2,1H3
4.3 InChlKey
YFDRYBUJCGOYCQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CC2CC1CN2
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