Applications of the improved computerized analysis of 2D INADEQUATE spectra

• Published in: Analytical chemistry (Washington) Vol. 64; no. 24; pp. 3150 - 3160
• Main Authors: Dunkel, Reinhard, Mayne, Charles L, Foster, Mark P, Ireland, Chris M, Li, Du, Owen, Noel L, Pugmire, Ronald J, Grant, David M
• Format: Journal Article
• Language: English
• Published: Washington, DC American Chemical Society 15.12.1992
• Subjects: 550200 > Biochemistry; Acetamides; ALGORITHMS; Antineoplastic Agents - analysis; BASIC BIOLOGICAL SCIENCES; Biological and medical sciences; Carbon Isotopes; Chemistry; CHOLESTEROL; Cholesterol - analysis; COMPUTER CALCULATIONS; COMPUTER CODES; Computers; DATA; DATA ANALYSIS; Ethers, Cyclic - analysis; EXPERIMENTAL DATA; Fundamental and applied biological sciences. Psychology; HYDROXY COMPOUNDS; INFORMATION; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; MAGNETIC RESONANCE; Magnetic Resonance Spectroscopy - instrumentation; MATHEMATICAL LOGIC; Models, Chemical; Molecular biophysics; MOLECULAR STRUCTURE; NUCLEAR MAGNETIC RESONANCE; NUMERICAL DATA; ORGANIC COMPOUNDS; Pyrans; RESONANCE; Scientific imaging; Software; Spiro Compounds; STEROIDS; STEROLS 400102 > Chemical & Spectral Procedures; Structure in molecular biology; Tridimensional structure; Steroid; Computer program; Molecular structure; Fitting; Carbon carbon bond; Isolation; NMR spectrometry; INADEQUATE sequence; Experimental study; Cholesterol; Two dimension spectrometry
• ISSN: 0003-2700; 1520-6882
• DOI: 10.1021/ac00048a012

This paper illustrates the use of the program CCBond to determine the carbon skeletons of bioorganic molecules in low concentration samples. Discussed is the structure elucidation of bistramide A, a compound extracted from a Fijian Lissoclinum sp. and cholesterol in 71- and 20-mumol samples, respectively. The detection limit of the automated bond extraction is shown to be dramatically improved compared to the manual interpretation of 2D INADEQUATE spectra.