Databases
From NMR Wiki
Online databases
BioMagResBank Biomolecular NMR Dababase
PDB Protein Data Bank
NMR Structures of Membrane Proteins
Solid State NMR Protein Structures
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
NRG-CING Database of CING validation on all NMR structures in NRG
NRG NMR Restraints Grid at BMRB
hmdb.ca Human Metabolome Database
SDBS Spectral Database for Organic Compounds from AIST, Japan
Spectral Similarity Search Carbon Spectral Similarity Search Engine based on approx. 70,000,000 PUBCHEM-Structures using CSEARCH-Technology
CHEMGATE Combined CSEARCH & SPECINFO collection
ChemSpider Online database of >20 million molecules and Open Spectral Data
Offline databases
These don't have web-interface. License needed for offline use.
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. The database is searchable via chemical shift, structure, etc.
ACD/Polymer Database Commercial 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.
Chenomx has a 1H database of small molecules at 400, 500, 600, 700, and 800 MHz of approx. 300 compounds. This database includes all chemical shifts modeled as a function of pH in aqueous solutions.
Recycle these links
CSEARCH Link-Collection to work related to CSEARCH, NMRPredict, Chemgate and KnowItAll
