Dataset

malic acid[5]

This dataset contains NMR spectra obtained for the sample -malic acid Nucleus: 1H NMR Solvent: D2O NMR Probe: 5 mm SEI 1H/D-13C Z-GRD Z8441/0006 NMR Pulse Sequence: 1d Temperature: 300 Observed Frequency: 200.3 Magnetic Field Strength: 4.704364995625244 Number of Scans: 32 NMR Pulse Sequence: zg30 Spectral Width: 20.6642400767389 Number of Data Points: 65536 Relaxation Delay: 3 Observed Frequency: 200.301236934493 Nucleus: 1H,13C NMR Solvent: D2O NMR Probe: 5 mm PADUL 13C-1H/D Z-GRD Z565301/0001 NMR Pulse Sequence: hsqc Temperature: 297.8686 Observed Frequency: 250.13,62.895239 Magnetic Field Strength: 5.874702028735606 Number of Scans: 2 NMR Pulse Sequence: hsqcetgpsi2 Spectral Width: 4.00431399074825,40 Number of Data Points: 1024,256 Relaxation Delay: 1.5 Observed Frequency: 250.130875455,62.89838376195 Nucleus: 13C NMR Solvent: D2O NMR Probe: 5 mm QNP 1H/13C/31P/19F Z-GRD Z8490/0015 NMR Pulse Sequence: 1d Temperature: 296.03 Observed Frequency: 62.895239 Magnetic Field Strength: 5.873807320562954 Number of Scans: 32768 NMR Pulse Sequence: zgdc Spectral Width: 239.425677416285 Number of Data Points: 131072 Relaxation Delay: 2 Observed Frequency: 62.9015280498526 Nucleus: 13C NMR Solvent: D2O NMR Probe: 5 mm QNP 1H/13C/31P/19F Z-GRD Z8490/0015 NMR Pulse Sequence: 1d Temperature: 295.2129 Observed Frequency: 62.895239 Magnetic Field Strength: 5.873807320562954 Number of Scans: 16384 NMR Pulse Sequence: zggd Spectral Width: 239.425677416285 Number of Data Points: 131072 Relaxation Delay: 2 Observed Frequency: 62.9015280498526 Nucleus: 1H,13C NMR Solvent: D2O NMR Probe: 5 mm QNP 1H/13C/31P/19F Z-GRD Z8490/0015 NMR Pulse Sequence: hmbc Temperature: 295.6214 Observed Frequency: 250.13,62.895239 Magnetic Field Strength: 5.874702028735606 Number of Scans: 2 NMR Pulse Sequence: hmbcacgplpqf Spectral Width: 4.00431399074823,160 Number of Data Points: 2048,1708 Relaxation Delay: 0.5 Observed Frequency: 250.130875455,62.901843000095 Nucleus: 1H NMR Solvent: D2O NMR Probe: Z117770_0005 (CP TCI 900S6 H-C/N-D-05 Z) NMR Pulse Sequence: 1d Temperature: 297.9975 Observed Frequency: 900.13 Magnetic Field Strength: 21.140988834309287 Number of Scans: 16 NMR Pulse Sequence: zg30 Spectral Width: 3.99621133866695 Number of Data Points: 65536 Relaxation Delay: 1 Observed Frequency: 900.133150455

Chemical Information

molecular Image
InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)
SMILES O=C(O)CC(O)C(=O)O
InChI Key BJEPYKJPYRNKOW-UHFFFAOYSA-N
Molecular Formula C4H6O5
Exact Mass 134.090 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p133.s1363.d6011
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D6011
Version
Author
Maintainer
Language english
MetadataPublished 2025-09-20T19:34:11.000000Z
Related Molecule
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : D2O

acquisition nucleus : ['13C']

NMR spectrum by dimensionality : 1

NMR probe : 5 mm QNP 1H/13C/31P/19F Z-GRD Z8490/0015

Temperature : 296.03 K

magnetic field strength : 5.873807320562954 Tesla

number of scans : 32768 scans

nuclear magnetic resonance pulse sequence : zgdc

Spectral Width : 239.425677416285

number of data points : 131072 points

relaxation time measurement : 2 seconds

Data-Source Molecule ID Data-Source
DB12751 drugbank
CHEBI:6650 chebi
CHEMBL1455497 chembl
856 surechembl
933576 surechembl
20130941 pubchem
525 pubchem
817L1N4CKP fdasrs
2480 gtopdb
PD013753 probes_and_drugs
COFRUK CCDC
105573 brenda
15742 brenda
15837 brenda
283 brenda
29969 brenda
51056754 bindingdb
51508382 bindingdb
51508403 bindingdb
51508408 bindingdb
51508413 bindingdb
51508418 bindingdb
Molport-003-710-962 molport
The data in this table is sourced from UniChem at EBI.