Skip To Content

Using a Smaller Structure to Elucidate a Larger Structure

November 11, 2009

Datasets for large unknown compounds tend to be complicated and typically require a lot of effort in distinguishing one signal from another. Having some background information about the unknown, such as a metabolite, a precursor, a derivative, etc. can be invaluable with the detail work needed to get through an elucidation.

The 13C NMR spectrum below is for an unknown compound with 38 carbons. Several carbons in the spectrum are overlapping with each other, thus, making the interpretation difficult.

ScaffoldMixture_13CUnkn_Nov102009

To facilitate the process of elucidating the unknown, the 13C NMR spectrum for the unknown (drawn in black) is compared to the 13C NMR spectrum for a pure sample of cholesterol (drawn in red). The signals that line up are part of the same cholesterol scaffold; in all ~25 signals match up. The remaining 13 signals belong to the unknown part that requires further work.

ScaffoldMixture_13CSeries_Nov102009

The structures for the unknown and cholesterol are shown below.

ScaffoldMixture_Str_Nov102009

Comments

Your email address will not be published.