All pdf files contained on this website are copyrighted material (2003-2013 Charles G. Fry). They, as well as all other information presented here, may not be used for any commercial purposes. Please properly reference this information for other uses.
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Acknowledgments: Much of the work performed in creating this database is the direct result of efforts contributed by Teaching Assistants in the Magnetic Resonance Facility. Of particular note, as the primary contributor to total assignments for the Spring 2003 and Fall 2002 samples, is Dale Mowrey, who went well beyond the expected level of effort for an FA. Without Dale's energy and brains, this project would likely still be a big mess of paper on Charlie Fry's desk. Brian Popp also has contributed substantially on a number of assignments. Amanda Jones, Ryan Nelson, Bill Thomas, Mike Birkeland, as well as Dale and Brian have contributed with sample preparation and submission for NMR and mass spectrometry. Thanks goes to Martha Vestling for overseeing and/or performing all the mass spectrometry studies.
This material is based upon work supported by the National Science Foundation under Grant Numbers CHE- 8813550, 9208463, 9629688, 0342998, 1048642, and by the National Institutes of Health under Grant Numbers S10 RR08389, RR04981, RR13866.
compounds presented here were provided as a gift from Prof. Hans Reich,
collected by him from past UW-Chem researchers.
These compounds have been used as unknown samples for Chem. 636, the introductory NMR instrumentation course taught in the Chemistry Department. In all cases, there is considerable compound still available (not used for NMR analysis).
Some compounds have had complete assignments performed, usually aided by the ACD software:
HNMR - 1H NMR prediction software
CNMR - 13C NMR prediction software
SpecManager - NMR analysis software, and
ACD/SpecDB - NMR Spectrum Database.
Where this has happened, left-clicking on the compound structure will show the summary pages from the ACD SpecDB file. If left-clicking on the structure brings up only a 1H spectrum, then an (ACD analysis) complete assignment has not been made.
All raw data can be downloaded from the "info and download" link page below each structure. The data is in the following formats:
250 and 300 MHz - Bruker AC+ DISNMR
360 MHz - Bruker AVANCE/XwinNMR 2.5.1
500 and 600 MHz - Varian VNMR 5.3b or 6.1c
Standard parameters for the various acquisitions are listed here. Changes in these parameters are listed in the plot text.
In most cases, an AcornNMR NUTS spectrum is provided, as is an Adobe Acrobat pdf spectrum file. If raw data or structure links do not initiate a download via a left-click, right-clicking the link and then choosing "Save Target As..." will work. pdf pages can be downloaded by right-clicking on their link, or by using the "Save a copy of the file" icon" within Adobe Acrobat.
Filenaming conventions are given here.
ChemSketch (available as freeware) was used to draw all structures; ChemDraw files were generated using ChemSketch's export function.
Here is more information about the generation of the various graphics files.
Please contact me with questions or suggestions.
Copyright © 2003-2013 All Rights Reserved. Last updated 9 May 2013.