Studies on the Conformation of 2,3,4-Tribenzoyl-1-β-cyano-D-xylopyranose

Abstract

Abstract: The conformation of 2,3,4-tribenzoyl-1-β-cyano-D-xylopyranose was studied by using molecular modeling.Molecular dynamic calculation revealed that there was a relative high energy barrier between the chair conformations(Ⅰ) and (Ⅱ).Through the combination of molecular mechanics,molecular dynamics and MNDOcalculations,a relative low energy conformation,i.e.,a chair conformation with the large benzoyl group in axial position,was obtained.The calculated result was in accordance with the NMRexperimental data.

Key words: Xylopyranose, Molecular modeling, Conformation, Molecular dynamic calclua-tion

TrendMD:

ZHANG Liang-Ren, ZHANG Li-He. Studies on the Conformation of 2,3,4-Tribenzoyl-1-β-cyano-D-xylopyranose[J]. Chem. J. Chinese Universities, 1996, 17(7): 1086.

[1]	MIN Jing, WANG Liyan. ¹H NMR Study on the Conformation of Aromatic Amides Limited by Three-center Hydrogen Bonds [J]. Chem. J. Chinese Universities, 2022, 43(6): 20220084.
[2]	CAO Meiqi, LIU Xia, CUI Shuxun. Single-molecule Mechanics of Polyacrylamide Under Different Liquid Environments [J]. Chem. J. Chinese Universities, 2021, 42(9): 2982.
[3]	DAI Lijun, SUN Zhaoyan. Perspective on the Structure and Dynamics of Polymer Chains in Polymer Nanocomposites ^† [J]. Chem. J. Chinese Universities, 2020, 41(5): 924.
[4]	ZHANG Hong, CAI Wensheng, SHAO Xueguang. Effect of Different Force Fields on B-DNA to A-DNA Conversion^† [J]. Chem. J. Chinese Universities, 2018, 39(6): 1205.
[5]	LONG Xingtong, GUAN Juan, CHEN Xin, SHAO Zhengzhong. Progress in Hydrogels Based on Regenerated Silk Fibroin^† [J]. Chem. J. Chinese Universities, 2018, 39(1): 1.
[6]	YANG Mingyan, ZHANG Li, WANG Daoquan, WANG Ming an. Synthesis and Crystal Structure of Trans-3-phenyl-12-substituted Cyclododecanone^† [J]. Chem. J. Chinese Universities, 2017, 38(3): 403.
[7]	ZHANG Wenqiang, ZHOU Jiadong, MA Weitao, ZHU Na, XIE Zengqi, LIU Linlin, MA Yuguang. Molecular Conformation and Aggregation Regulation of Bay-substituted Perylene Bismides: ortho-Methyl Steric Hindrance^† [J]. Chem. J. Chinese Universities, 2017, 38(10): 1757.
[8]	LI Qi, ZHAO Wenjie, ZHAO Ziliang, JI Xiangling, BO Shuqin, LIU Yonggang. Band Broadening and Chain Conformation of Polyethylene Oxide by Gel Permeation Chromatography Coupled with Multi-angle Laser Light Scattering^† [J]. Chem. J. Chinese Universities, 2016, 37(4): 761.
[9]	PU Binbin, CHEN Tao, WANG Liquan, ZHU Shasha. Brownian Dynamics Simulations on Single Chain Conformation of Graft Polyampholytes in Good Solvents [J]. Chem. J. Chinese Universities, 2016, 37(3): 587.
[10]	YIN Junyi, LIU Xiaoying, NIE Shaoping, XIE Mingyong. Solution, Conformational Properties and Morphology of Psyllium Polysaccharide with Ferulic Acid Removal^† [J]. Chem. J. Chinese Universities, 2016, 37(1): 43.
[11]	ZHANG Jing, CHEN Weixiao, ZHANG Wei, DUAN Ying, ZHU Yuxiu, ZHU Yaxian, ZHANG Yong. Interaction of 1-Hydroxypyrene with BSA Using Fluorescence Anisotropy and Synchronous Fluorescence Analysis Methods^† [J]. Chem. J. Chinese Universities, 2015, 36(8): 1511.
[12]	YANG Mingyan, ZHANG Li, WANG Daoquan, WANG Ming'an. Reduction Selectivity of 2-Substituted Cyclododecanone and Conformation Analysis of trans-1,2-Disubstituted Cyclododecanes^† [J]. Chem. J. Chinese Universities, 2015, 36(3): 489.
[13]	CHEN Linfeng, ZHANG Jing, ZHU Yaxian, ZHANG Yong. Molecular Interactions of 1-Hydroxypyrene with Catalase Revealed by Spectroscopic Methods Combined with Molecular Docking^† [J]. Chem. J. Chinese Universities, 2015, 36(12): 2394.
[14]	QI Yanbing, ZHU Jiren, SUN Yaojin, DU Yun, CHU Jianjun, SHI Ting, ZHAO Yilei, WANG Xiaolei. Theoretical Studies of the Binding-affinity and Reactivity Between Laccase and Phenolic Substrates^† [J]. Chem. J. Chinese Universities, 2014, 35(4): 776.
[15]	TANG Xianhui, JI Xingxing, QIAN Kai, LI Yi, YANG Yonggang. Effect of the Alkyl Side Chain on the Helical Conformation of Dialkylpolysilane Copolymers^† [J]. Chem. J. Chinese Universities, 2014, 35(11): 2481.

Studies on the Conformation of 2,3,4-Tribenzoyl-1-β-cyano-D-xylopyranose

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments