ACD/Structure Elucidator

Software to help resolve unknown structures from experimental data.

ACD/Structure Elucidator is a complete software package to help in the elucidation of unknown structures. It allows you to incorporate data from various analytical techniques (Chrom, UV-IR, MS, and NMR) to assist in the elucidation. The software follows the steps you might take manually when carrying out an elucidation, providing results in an unbiased fashion. Either use the software for full elucidation, entering all analytical data and using it to guide the software to provide all viable structures that fit the data; or enter a proposed structure and let the software predict the 1D and 2D NMR spectra and propose alternative structures.

Features
  • Vendor neutral analytical data processing for NMR, MS, UV-IR, Chrom, and MS
  • Dereplication of known compounds-search the internal library of 2 million structural fragments
  • Computer assisted structure elucidation (CASE) using NMR, MS, UV-IR, and chromatography data
  • NMRSync—automatically synchronize peak picking and assignment across all spectra for a particular dataset.
  • Structure evaluation—automatically compare predicted and experimental NMR spectra and receive a match factor.
  • Database experimental spectra, chemical structures, analysis results, along with user data and notes.
  • Determine relative stereochemistry—optimize structures in 3D and determine stereochemistry with NOESY and ROESY data.
Benefits
  • Resolve structures faster and more efficiently by collectively applying all your analytical data.
  • Generate a complete set of structures that fit the experimental data provided.
  • View viable alternatives to a proposed structure based on predicted NMR spectra for your compound.
Additional Resources

View the full list of input formats for NMR, MS, and UV/IR. ACD/Labs software will also handle standard file formats such as ASCII, netCDF, JCAMP, etc.


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Dereplication of Known Compounds
The internal library of ACD/Structure Elucidator contains over 2 million structural fragments from ~410,000 compounds. Searching this extensive database before getting stuck into an elucidation will save time in the identification of known fragments consistent with the analytical data. Download our application note to learn more about applying this library in dereplication: “Dereplication of a Natural Product by NMR: A Three Stage Approach”.

Full List of Features