Chem 343: Advanced Synthetic Organic Chemistry

NMR Data

NMR Data is an important part of an organic chemist's life. The library has a few resources in the reference room that can help you find spectra:
   Encyclopedia of Nuclear Magnetic Resonance     Ref QC762 .E53 1995
   The Aldrich Library of 13C and 1H FT NMR Spectra    Ref QC462.85 .A44 1993
   The Aldrich Library of NMR Spectra, 2nd ed.     Ref QD96.N8 P68 1983

ChemDraw, SciFinder and other programs have built-in functions to predict and simulate the 1H and 13C NMR chemical shifts, but we do not use "predicted" NMR spectra in lab. Instead, use one of the tools below:

Aldrich
NMR data are available in PDF files for MANY of the compounds Aldrich sells. Just search for a compound then click on the product number. On the product's page, if a NMR spectrum is available there will be a link to FT-NMR on the left side (the solvent and instrument frequency are given on the spectrum). Note that Aldrich sells the same compound in various forms and purity and when you search for a given compound, you may get a few hits for the same name. Sometimes only one of the forms of a product has NMR spectra available so you should check all of the different forms of a compound in order to find NMR data.

SDBS
SDBS contains tons of physical and spectroscopic data on tons of organic compounds. Used almost every day. Again, CAS number searches (which give you only the substance you need) are far more efficient than name and molecular formula searches (which usually give you many hits).

SciFinder
First, perform a "substance" or "structure" search. Second, select the substance you want from the hit list. Third, on the page of the substance there will be references to NMR data published in the literature if available.

Other tools you might find useful:

List of NMR impurities (included in your lab manual)

Table of Properties of NMR Solvents (Cambridge Isotope Laboratories)

Organic Chemistry Info (U Wisc Chemistry Department)
Particularly useful because it contains a lot of experimental data (look at the Spectroscopy section on the left).

Last Update: August 29, 2012 10:43