Journal of the American Chemical Society 2009-11-11

Deconvolution of complex NMR spectra in small molecules by multi frequency homonuclear decoupling (MDEC).

Ana Paula D M Espindola, Ronald Crouch, John R DeBergh, Joseph M Ready, John B MacMillan

Index: J. Am. Chem. Soc. 131(44) , 15994-5, (2009)

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Abstract

A new technique to deconvolute complex (1)H NMR spectra of small molecules has been developed that utilizes shape selective pulses to simultaneously decouple multiple protons. A limitation in the assignment of the relative configuration of small molecules is the ability to accurately obtain coupling constants. Other methods such as the E.COSY and the 2D J-resolved are available to obtain complicated coupling constants; the multiple homonuclear decoupling method (MDEC) described is a rapid and simple technique. Three examples of increasing spectral complexity, menthol, cholesteryl acetate and a C(16) fatty acid, demonstrate the utility of the technique. Increasing the experimental utility, the single pulse MDEC experiment can be incorporated in other 1D experiments, such as a 1D-TOCSY to solve specific problems.