ACD/Labs NMR Databases—Access and Search Highly Curated Experimental NMR Databases from ACD/Labs

Structure Records Include Chemical Shifts, Original Literature References, Molecular Formula and Weight, and IUPAC Name

ACD/Labs NMR Databases: Access and Search Highly Curated Experimental NMR Databases from ACD/Labs

ACD/Labs' NMR data libraries give chemists access to meticulously examined experimental NMR data, complete with assigned structures and references. Databases are available for 1H, 13C, 15N, 19F, and 31P (each of these databases is used for the appropriate ACD/Labs Predictor). Each standalone database contains chemical shifts, original literature references, molecular formula, molecular weight, and the IUPAC name for each structure record, and does not require purchase of any additional software. See DB statistics.

Database # of Structures
ACD/HNMR DB 210,000
ACD/CNMR DB >200,000
ACD/FNMR DB 16,780
ACD/NNMR DB 9,200
ACD/PNMR DB >27,000

Third-party Commercial Libraries
Five sets of spectral NMR databases are available (1H and 13C)—ACD/Polymer Database (439 records), the Aldrich NMR Library for ACD/Labs (>35,000 compounds with multiple spectra), the Specs NMR Library (>39,000 records), and the Chenomx Metabolite Library for ACD/Labs (300 common metabolites found in biofluids). These databases require ACD/Spectrus Processor for access and browsing, and have many of the search features available for ACD/Labs NMR Databases.

Features

  • Search by chemical shift, coupling constants, molecular formula, molecular weight, or spin system
  • Search for exact structure or substructure matches. Identify fragments from successive substructure searches through color-coded highlights
  • Perform structure similarity searches by the Tanimoto, Cosine, Dice, Hamming Distance, and Euclidean Distance algorithms to find exact matches and related structures
  • Search the database for more stable tautomers when performing a structure search
  • Various result viewing options—review a single record, browse multiple databases in table view or tile view, and select records interactively

Benefits

  • Quickly identify unknowns and impurities
  • Check starting materials before beginning large/involved syntheses
  • Ease dereplication and elucidation problems
  • Reduce instrument time, and narrow down the experimental acquisition range for 15N NMR experiments