My chemistry teacher wants me to create an academic poster for a recently-discovered biologically important organic molecule with chirality that is relatively small and is also recent.

Secnidazole (also called Solosec) seems to fulfill these requirements fairly well, however I have no clue on how I would be able to obtain the mass spec or infra-red spec of it, as they doesn't seem to be listed online anywhere. As well as this, there doesn't seem to be a listing for what organisation created it or anything either.

How do I either get a rough approximation of the results, or find a legitimate set? Bonus points for directing me to the history of the molecule.


https://sdbs.db.aist.go.jp/sdbs/cgi-bin/cre_index.cgi (or search sdbs database, it should be the first link) is a useful database that contains a variety of spectral data for a large number of compounds. If you search for Secnidazole, they appear to have MS and IR data for this compound.

If you have access to journal articles, you can also do a literature search for this compound. It is likely that spectral data for this compound will be present in any paper where this molecule was synthesized (either in the main article or its supporting information).

Edit: I just did a brief literature search through Reaxys - most of the papers seemed centered around clinical trials rather than organic synthesis, although I will admit I didn't look over any of them in any great detail. I'll leave that to you.

Chemical companies such as Sigma Aldrich or Fisher Scientific also sometimes supply spectroscopic data for the compounds they sell.

If you have access to ChemDraw, you can simulate $^1$H and $^{13}$C NMR data for any compound you draw. I'm sure other spectral simulation programs exist, but don't have much experience in that area.

  • $\begingroup$ Hey, I went to SDBS.com, and it says the domain name is for sale $\endgroup$ – Piomicron Aug 31 '18 at 21:46
  • $\begingroup$ Edited. Sorry about that! $\endgroup$ – mcole Sep 1 '18 at 11:08

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