AN IMPROVED METHOD FOR CALCULATING 17O NMR CHEMICAL SHIFT OF HYDROXYL GROUP IN CARBOXYLIC ACIDS

Chinese Journal of Magnetic Resonance

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AN IMPROVED METHOD FOR CALCULATING ¹⁷O NMR CHEMICAL SHIFT OF HYDROXYL GROUP IN CARBOXYLIC ACIDS

YU Zhi-li, GAO Li-mei, LIU Zong-ying, LI Yan-ping, YANG Peng

Institute of Medicinal Biotechnology, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China

Received:2003-01-27 Revised:2003-04-14 Published:2003-12-05 Online:2003-12-05

Abstract

Abstract:

In this paper an improved method for calculating the ¹⁷O NMR chemical shift of hydroxyl group in carboxylic acids, including saturated and unsaturated fatty acids, benzyl acids, benzyl acetic acids, benzyl propenoic acids and amino acids, was discussed. A new parameter, Δα, was proposed for calculation.

Key words: ¹⁷O NMR, chemical shift, carboxylic acid, fatty acid, benzyl acid, benzyl acetic acid, benzyl propenoic acid, amino acid

CLC Number:

O482.53

YU Zhi-li, GAO Li-mei, LIU Zong-ying, LI Yan-ping, YANG Peng. AN IMPROVED METHOD FOR CALCULATING ¹⁷O NMR CHEMICAL SHIFT OF HYDROXYL GROUP IN CARBOXYLIC ACIDS[J]. Chinese Journal of Magnetic Resonance.

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AN IMPROVED METHOD FOR CALCULATING ¹⁷O NMR CHEMICAL SHIFT OF HYDROXYL GROUP IN CARBOXYLIC ACIDS

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