Here are a few useful tools for new graduate students.  I relied on these pretty heavily during my first few months.

1) The NMR impurities table (pdf)

This paper (and the followup paper (pdf) specific to organometallics) lists about fifty common solvents and contaminants, along with their 1H and 13C chemical shifts.  Useful when you have one or two mystery peaks and no idea what they could be.

2) NMR Data tables.

If you want to compare your product to a known compound (without running another NMR), you’ll probably want a nice fat database of spectra.  Hans Reich’s site has come up before, but there’s also the structure database for organic compounds, SDBS, and Sigma-Aldrich, who store spectra for almost every chemical sold at ACS grade or better..

3) The Organic Chemistry Portal’s Name Reactions list and Organic Synthesis Search.

I never had much luck with the procedures stored on this site, but these tools are very helpful in the early planning stages.  With the immense bank of knowledge that is SciFinder/Reaxys, designing an experiment is mostly about knowing what to search for.  Get a feel for which transformations are theoretically possible (aldols to make alkenes, the various cycloadditions, etc.) and you’re most of the way towards finding the reaction you need.

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