Dataset

Parasorbic acid.noesy

Chemical Info

molecular Image
InChI InChI=1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3
SMILES CC1CC=CC(=O)O1
InChI Key DYNKRGCMLGUEMN-UHFFFAOYSA-N
Molecular Formula C6H8O2
Exact Mass 112.130 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p43.s262.d1522
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1522
Version
Author Christoph Selg, David Geißler, Prof. Dr. Dieter Sicker, Prof. Dr. Hans-Ullrich Siehl, Prof. Dr. Klaus-Peter Zeller, Prof. Dr. Stefan Berger
Maintainer
Language english
MetadataCreated 2024-04-22T15:54:59.713618
MetadataModified 2024-09-23T09:30:15.545787
MetadataPublished 2023-12-24 22:12:17
Field Value
Measurement Technique n
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['1H', '1H']

NMR spectrum by dimensionality : 2

NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006

Temperature : 298 K

magnetic field strength : 16.444844184625595 Tesla

number of scans : 8 scans

nuclear magnetic resonance pulse sequence : noesygpph

Spectral Width : [7.96985908992056, 8]

number of data points : 4 points

relaxation time measurement : 2 seconds

Data-Source Molecule ID Data-Source
15910294 PubChem: Thomson Pharma
PD085641 ProbesDrugs
SCHEMBL979332 SureChEMBL
J79.447C Nikkaji
MolPort-044-754-099 MolPort
60002034 NMRShiftDB
HMDB0301801 Human Metabolome Database
24869 PubChem
The data in this table is sourced from UniChem at EBI.