3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
23 23 0 1 0 0 0 0 0999 V2000
-0.7526 1.0698 0.2835 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6295 -0.3632 -0.3261 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.2766 -0.1492 -0.1617 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8249 -0.2477 -0.2732 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4149 -1.0528 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6714 0.9991 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4104 1.7574 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0982 -0.9015 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8261 -1.1118 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8773 -0.1670 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4413 -1.1728 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3599 -2.0521 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5466 1.5366 -0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7443 0.9660 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4121 2.7517 0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3481 1.8936 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0843 -0.9376 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1782 -1.9292 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8093 -2.1131 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9227 -1.2184 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7259 -0.6147 -0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1150 -0.6343 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3310 -0.1200 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 8 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 8 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 7 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 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R)-4-methylmorpholin-2-yl]methanamine
4.2 InChl
InChI=1S/C6H14N2O/c1-8-2-3-9-6(4-7)5-8/h6H,2-5,7H2,1H3/t6-/m1/s1
4.3 InChlKey
SOBFKNVNVLNAJQ-ZCFIWIBFSA-N
4.4 Canonical SMILES
CN1CCOC(C1)CN
4.5 lsomeric SMILES
CN1CCO[C@@H](C1)CN
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