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Theoretical Study on 1H and 13C-NMR of 2,4,6-trimethoxyphenol-1-O-D-glucopyranoside
Zhao Dongbao*,Zhang Jinglai, Li Mingjing,Liu Xiuhua,Wang Hanqing
Author NameAffiliationE-mail
Zhao Dongbao* Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000; College of Chemistry and Chemical Engineering Henan University, Kaifeng 475001 dongbaozhao@hotmail.com 
Zhang Jinglai College of Chemistry and Chemical Engineering Henan University, Kaifeng 475001  
Li Mingjing College of Chemistry and Chemical Engineering Henan University, Kaifeng 475001  
Liu Xiuhua College of Chemistry and Chemical Engineering Henan University, Kaifeng 475001  
Wang Hanqing Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000  
Abstract:
The 1H and 13C-NMR of 2,4,6-trimethoxyphenol-1-O-D-glucopyranoside(Compound 1) isolated from Celastrus angulatus (Celastraceae) was calculated theoretically at the both levels HF/6-311+G(2d,p)//B3LYP/6-31G(d) and HF/6-311+G(2d,p)//B3LYP/6-31G(d,p) using the GIAO (gauge-independent atomic orbital) method. Statistical error analysis for theoretically predicted δH and δC values versus those experimentally observed for compound 1 was discussed. The results show that the theoretically predicted δH and δC values of β conformer of compound 1 are more close to the experimentally observed values than α conformer, and the β conformer of compound 1 is more stable than α conformer according to molecular energy theoretically calculated. So compound 1 is assigned to be 2,4,6-trimethoxyphenol-1-O-β-D-glucopyranoside, which is in good consistence with the conclusion deduced by the anomeric proton signal (δH=4.80, J=7.3 Hz) experimentally observed.
Key words:  2,4,6-trimethoxyphenol-1-O-D-glucopyranoside, 1H and 13C-NMR, Calculate theoretically
FundProject:
2,4,6-三甲氧基苯-1-O-D葡萄糖苷的核磁共振谱的理论研究
赵东保*,张敬来,李明静,刘绣华,汪汉卿
摘要:
应用规范不变原子轨道GIAO法,分别在HF/6-311+G(2d,p)//B3LYP/6-31G(d)和HF/6-311+G(2d,p)//B3LYP/6-31G(d, p)水平上,计算了从卫茅科南蛇藤属植物苦皮藤中分离鉴定出的2,4,6-三甲氧基苯-1-O-D葡萄糖苷(化合物1)的α和β分子构型的 1HNMR和 13CNMR的化学位移值,并对理论计算值与实验值的误差进行了统计分析,其中β分子构型的计算值与实验值较为接近,结合α和β分子构型的总能量计算值,预测化合物1分子应择型于β构型,即为2,4,6-三甲氧基苯-1-O-β-D葡萄糖苷,这与根据糖的端基质子化学位移和耦合常数实验值(δH=4.81, J=7.3 Hz)推断的结论相吻合,进一步说明理论计算的合理性.
关键词:  2,4,6-三甲氧基苯-1-O-D葡萄糖苷  核磁共振化学位移  理论计算
DOI:10.1088/1674-0068/18/5/745-749
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