NMR Reference & Data Repositories

From NMR Wiki

Revision as of 13:24, 7 August 2008

Conventions and Nomenclatures

Proteins and Nucleic Acids (IUPAC recommendation, tables maintained by BMRB and CCPN)

Databases

BioMagResBank Biomolecular NMR Dababase

DRESS Database of NMR structures refined in explicit solvent

RECOORD Database of 500+ recalculated NMR structures from the PDB

Constraint analysis Results from an analysis of constraints from 1834 NMR PDB entries

Organic Molecule Spectral Database

NMRShiftDB

CSEARCH Link-Collection to work related to CSEARCH, NMRPredict, Chemgate and KnowItAll

Spectral Similarity Search Carbon Spectral Similarity Search Engine based on approx. 70,000,000 PUBCHEM-Structures using CSEARCH-Technology

WEB-Version of CSEARCH

CHEMGATE Combined CSEARCH & SPECINFO collection

NMRPredict Reliable H1- and C13-Prediction Tools

Aldrich NMR Library for ACD/Labs Commercial library of over 35,000 chemical structure database entries with 1H and/or 13C NMR spectra.

ACD/Polymer DatabaseCommercial library of over 430 assigned Polymer Spectra.

ACD/HNMR DB A 1H NMR database of over 1,666,000 experimental chemical shifts and 589,000 coupling constants for over 202,000 structures. It includes original references, solvents, frequency, NMR techniques, molecular formulae, molecular weights, IUPAC names, and trivial names, which can be searched, viewed, and printed.

ACD/CNMR DBA 13C NMR database of over 2,430,000 experimental chemical shifts and 101,260 coupling constants for over 191,900 structures. It includes original references, solvent, frequency, NMR technique, molecular formula, molecular weight, IUPAC name, and trivial name, which can be searched, viewed, and printed.

ACD/NNMR DB A 15N NMR database of over 21,400 experimental chemical shifts and 4600 coupling constants for about 9000 structures. It includes original references, solvents, frequency, NMR techniques, molecular formulae, molecular weights, IUPAC names, and trivial names, which can be searched, viewed, and printed.

ACD/PNMR DB A 31P NMR database that contains over 33,690 experimental chemical shifts and 27,200 coupling constants for over 28,670 structures, representing the largest electronic collection available today for 31P NMR. It includes original references, solvents, frequency, NMR techniques, molecular formulae, molecular weights, IUPAC names, and trivial names, which can be searched, viewed, and printed.

ACD/FNMR DB A 19F NMR database that currently contains over 35,014 experimental chemical shifts and 28,276 coupling constants for over 16,780 structures, representing one of the largest electronic collections available today for 19F NMR. It includes original references, solvents, frequency, NMR techniques, molecular formulae, molecular weights, IUPAC names, and trivial names, which can be searched, viewed, and printed.

hmdb.ca Human Metabolome Database

Reference data

Solvent data chart

Table of element's NMR properties

NMR Frequencies

Standard Samples

Scalar coupling values