Applications of the improved computerized analysis of 2D INADEQUATE spectra.
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.
Dunkel
R
R
Department of Chemistry, Medicinal Chemistry, University of Utah, Salt Lake City 84112.
Mayne
C L
CL
Foster
M P
MP
Ireland
C M
CM
Li
D
D
Owen
N L
NL
Pugmire
R J
RJ
Grant
D M
DM
D000081:Acetamides; D000970:Antineoplastic Agents / Q000032:analysis; D002247:Carbon Isotopes; D002784:Cholesterol / Q000032:analysis; D004988:Ethers, Cyclic / Q000032:analysis; D009682:Magnetic Resonance Spectroscopy / Q000295:instrumentation*; D008956:Models, Chemical; D011714:Pyrans; D012984:Software; D013141:Spiro Compounds
D000081:Acetamides; D000970:Antineoplastic Agents; D002247:Carbon Isotopes; D004988:Ethers, Cyclic; D011714:Pyrans; D013141:Spiro Compounds; C059975:bistratene A; D002784:Cholesterol