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The full electronic version includes a supplement of spectra not included in the paper version. In all, this database includes more than 15,000 compounds with the associated 300 MHz 1 H and 75 MHz 13 C spectra. The product includes the software necessary to view and handle the NMR data. This database can be purchased as a library through ...
Spectral Database for Organic Compounds National Institute of Advanced Industrial Science and Technology (AIST), Japan Organic compounds Spectra:IR Raman MASS ESR 1 H NMR 13 C NMR SDBS No curated "SDBS". 34,000 Serum Metabolome Database: The Metabolomics Innovation Centre: found in blood serum "Serum Metabolome DB". 4,651 Solvent Selection Tool
If a spectrum of an unknown chemical compound is available, a reverse search can be carried out by entering the values of the chemical shift, frequency or mass of the peaks in the NMR, FT-IR or EI-MS spectrum respectively. This type of search affords all the chemical compounds in the database that have the entered spectral characteristics. [6]
Paramagnetism diminishes the resolution of an NMR spectrum to the extent that coupling is rarely resolved. Nonetheless spectra of paramagnetic compounds provide insight into the bonding and structure of the sample. For example, the broadening of signals is compensated in part by the wide chemical shift range (often 200 ppm in 1 H NMR).
Yoshito Kishi's group at Harvard University has reported NMR databases for 1,3,5-triols [1] 1,2,3-triols, 1,2,3,4-tetraols, and 1,2,3,4,5-pentaols. [2] The stereochemistry of any 1,2,3-triol may be determined by comparing it with the database, even if the remainder of the unknown molecule is different from the database template compounds.
The database contains also a smaller amount of NMR data from carbohydrates, cofactors and ligands. [1] These data are crossreferenced to 3D structures in the PDB when available. The NMR data are provided in the NMR-STAR file format and a number of format conversion tools are available at the site to convert files from NMR-STAR to other formats. [1]
Nucleic acid NMR is the use of nuclear magnetic resonance spectroscopy to obtain information about the structure and dynamics of nucleic acid molecules, such as DNA or RNA.It is useful for molecules of up to 100 nucleotides, and as of 2003, nearly half of all known RNA structures had been determined by NMR spectroscopy.
Date/Time Thumbnail Dimensions User Comment; current: 20:09, 3 August 2019: 2,285 × 1,525 (3 KB): Andel: valid: 19:51, 3 August 2019: 2,285 × 1,525 (3 KB): Andel {{Information |description={{en|<sup>1</sup>H-NMR spectrum of Ethanol (89.56 MHz, 0.04 ml in 0.5 ml CDCl<sub>3</sub>), plotted using Microsoft Excel for Mac (Version 16.27 (19071500)), exported as pdf, converted to svg using ...