Home   |   Products   |   Consulting Services   |   Contact us    

 

NMRPredict:

  Modgraph Home
  NMRPredict Overview
  Carbon 13 NMR Prediction Overview

 

 

 

C13 NMR and X-Nuclei Reference Database

NMRPredict contains one of the world's largest collection of NMR data - 551,768 records in total! The main NMRPredict program is supplied with 340,785 C13 records abstracted from the literature by Professor Robien and co-workers at the University of Vienna over the past 40 years. Three optional additional packages available are:

  • 185,507 C13 records from the SpecInfo collection licenced from Wiley
  • 56,930 X-nuclei data from Professor Robien:
    • 16,860 - 19F records
    • 22,518 - 31P records
    • 2,045 - 11B records
    • 7,981 - 15N records
    • 5,531 - 17O records
    • 2,035 - 29Si records
  • 107,447 X-nuclei data including (combined Robien-Wiley collection):
    • 25,500 - 19F records
    • 16,618 - 31P records
    • 9,129 - 11B records
    • 836 - 15N records
    • 50 - 17O records
    • 2,458 - 29Si records

    The data is thoroughly checked and corrected at regular intervals which dramatically improves data quality.

    The reference spectra have been extracted from the public domain literature covering the most important journals in the field of organic and natural product chemistry.

    Information contained in the data includes:
    • Chemical structure, including stereochemical information
    • Chemical shift values and assignment information
    • Compound name
    • Literature citation and authors
    • Molecular formula
    • Molecular weight
    • Beilstein Registry Number, including a link to the printed version
    • Coupling constants
    • Linewidth
    • Relaxation times
    • Spectrometer frequency
    • Solvent used
    • Experimental technique used for signal assignment
    • Unlimited size remark field. Every correction made to the data is documented and time stamped in this field

    Data have been selected from a variety of journals including:

    • Australian Journal of Chemistry
    • Canadian Journal of Chemistry
    • Chemical Monthly (Monatshefte für Chemie)
    • Chemische Berichte
    • Helvetica Chimica Acta
    • Heterocycles
    • Journal of the American Chemical Society
    • Journal of Antibiotics
    • Journal of the Chemical Society, Perkin Transactions 1 and 2
    • Journal of Heterocyclic Chemistry
    • Journal of Natural Products
    • Journal of Organic Chemistry
    • Magnetic Resonance in Chemistry
    • Organic Magnetic Resonance
    • Phytochemistry
    • Planta Medica
    • Tetrahedron
    • Tetrahedron Letters