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Carbon 13 NMR Prediction Overview |
C13 NMR and X-Nuclei Reference Database
NMRPredict contains one of the world's largest collection of NMR data - 465,349 records in total! The main NMRPredict program is supplied with 193,352 C13 records abstracted from the literature by Professor Robien and co-workers at the University of Vienna over the past 30 years. These structures contain 3,468,412 chemical shifts. Two optional additional packages available are:
- 185,517 C13 records from the SpecInfo collection licenced from Wiley with 2,622,937 chemical shifts
- 86,480 X-nuclei data with 258,428 chemical shifts including (combined Robien-Wiley collection):
- 33,358 - 19F records
- 27,140 - 31P records
- 10,226 - 11B records
- 7,081 - 15N records
- 5,230 - 17O records
- 3,445 - 29Si records
- 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
- 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
Over the last few years there has been a tremendous increase in the amount of data available with NMRPredict, from 96,788 C13 records in version 1 in 2004 to 117,571 records in version 2 in 2005 to 342,307 in June 2006 to 424,632 records in version 3 in September 2006 to 465,349 in November 2008. An exact breakdown of how much data has been added on a month by month basis by Dr Robien and his team can be seen on his website.
In the next few years a dramatic expansion of the databases behind NMRPredict can be expected. The journals selected will cover mainly heterocyclic and medicinal chemistry in order to give reliable predictions for candidates for drug discovery (Lipinski's "Rule of Five").
The data is thoroughly checked and corrected at regular intervals which dramatically improves data quality.
Information contained in the data includes:
Data have been selected from a variety of journals including: