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Enzymatic synthesis and 19F NMR studies of 2-fluoroadenine-substituted RNA.2-氟腺嘌呤取代RNA的酶促合成及19F核磁共振研究
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DFT analysis of NMR scalar interactions across the glycosidic bond in DNA.DNA中糖苷键上NMR标量相互作用的密度泛函理论（DFT）分析
J Am Chem Soc. 2003 Mar 26;125(12):3649-58. doi: 10.1021/ja028931t.
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S(3)E-E.COSY methods for the measurement of (19)F associated scalar and dipolar coupling constants.用于测量¹⁹F相关标量和偶极耦合常数的S(3)E-E.COSY方法。
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Measurement and application of 1H-19F dipolar couplings in the structure determination of 2'-fluorolabeled RNA.1H-19F偶极耦合在2'-氟标记RNA结构测定中的测量与应用
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5-氟嘧啶取代RNA中远程¹H-¹⁹F标量耦合常数的测量及其糖苷扭转依赖性

Measurement of long-range 1H-19F scalar coupling constants and their glycosidic torsion dependence in 5-fluoropyrimidine-substituted RNA.

作者信息

Hennig Mirko, Munzarova Markéta L, Bermel Wolfgang, Scott Lincoln G, Sklenar Vladimír, Williamson James R

机构信息

Department of Molecular Biology and The Skaggs Institute of Chemical Biology, The Scripps Research Institute, MB 33, 10550 North Torrey Pines Road, La Jolla, California 92037, USA.

出版信息

J Am Chem Soc. 2006 May 3;128(17):5851-8. doi: 10.1021/ja060165t.

DOI:10.1021/ja060165t
PMID:16637654
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2556634/
Abstract

Long-range scalar 5J(H1',F) couplings were observed in 5-fluoropyrimidine-substituted RNA. We developed a novel S3E-19F-alpha,beta-edited NOESY experiment for quantitation of these long-range scalar 5J(H1',F) couplings, where the J-couplings can be extracted from inspection of intraresidual (H1',H6) NOE cross-peaks. Quantum chemical calculations were exploited to investigate the relation between scalar couplings and conformations around the glycosidic bond in oligonucleotides. The theoretical dependence of the observed 5J(H1',F) couplings on the torsion angle chi can be described by a generalized Karplus relationship. The corresponding density functional theory (DFT) analysis is outlined. Additional NMR experiments facilitating the resonance assignments of 5-fluoropyrimidine-substituted RNAs are described, and chemical shift changes due to altered shielding in the presence of fluorine-19 (19F) are presented.

摘要

在5-氟嘧啶取代的RNA中观察到远程标量5J(H1',F)偶合。我们开发了一种新颖的S3E-19F-α,β编辑NOESY实验，用于定量这些远程标量5J(H1',F)偶合，其中J偶合可通过检查残基内(H1',H6) NOE交叉峰来提取。利用量子化学计算研究寡核苷酸中糖苷键周围标量偶合与构象之间的关系。观察到的5J(H1',F)偶合对扭转角χ的理论依赖性可用广义Karplus关系来描述。概述了相应的密度泛函理论(DFT)分析。描述了有助于5-氟嘧啶取代RNA共振归属的其他NMR实验，并给出了由于氟-19(19F)存在时屏蔽改变而导致的化学位移变化。