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Known Structure Identification – Add On

Simplify unknown compound identification/dereplication by determining whether the compounds’ experimental 13C resonances match the predicted signals of known structures. Uses ACD/Labs leading, proprietary NMR prediction neural network algorithms.

  • Uses a database of ~98 million known structures collected from open chemistry databases (e.g., PubChem) with predicted 13C NMR signals
  • Rapid search using any combination of 13C, 1H-13C HSQC and 1H-13C HMBC NMR spectra in a project (NMR Workbook functionality) or individual 13C, HSQC or HMBC NMR spectra (Spectrus Processor functionality)
  • Conveniently view results in terms of the average chemical shift deviation between experimental and predicted spectra and their structure and database ID

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What's New in ACD/NMR Workbook Suite v2018.1

Search results for the 13C NMR spectrum of Retrorsine. The query spectrum is green and offset vertically from the hit spectrum, which is shown in red. The list of hits is shown in the window below the spectra.

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Want to learn more? Read the Application Note “Using Predicted 13C NMR Spectra with Open Resources for Structure Dereplication”

This article is written in collaboration with Timo Niedermeyer and his research group at the Institute of Pharmacy, RG Pharmacognosy, Martin-Luther-University Halle-Wittenberg. This article shows how the Known Structure Identification tool was used to simplify dereplication and accurately identify known structures.