Dataset

1,2-Ethanediol.1d

This dataset contains NMR spectra obtained for the sample -1,2-Ethanediol date: 2017-04-13T07:29:33.000Z isFt: true name: 1,2-Ethanediol/1 phc0: 31.18107 phc1: 45.74246 type: NMR Spectrum DECIM: 6 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 10 nucleus: 13C reverse: false solvent: D2O dimension: 1 increment: 35.64497179426471 isComplex: true probeName: 5 mm PATXO 31P/13C/19F-1H/D Z-GRD Z132535/0001 experiment: 1d groupDelay: -1 temperature: 298.16 spectrumSize: 65536 baseFrequency: 75.467749 fieldStrength: 7.047530271949235 numberOfScans: 1024 pulseSequence: zgpg30 spectralWidth: 249.514802559853 numberOfPoints: 8 relaxationTime: 1 acquisitionTime: 0.0001858500000000005 frequencyOffset: 8301.000000003001 originFrequency: 75.47605 pulseStrength90: 25000 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Info

molecular Image
InChI InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
SMILES OCCO
InChI Key LYCAIKOWRPUZTN-UHFFFAOYSA-N
Molecular Formula C2H6O2
Exact Mass 62.070 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p72.s596.d3191
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3191
Version
Author
Maintainer
Language english
MetadataCreated 2025-02-03T15:15:02.086617
MetadataModified 2025-02-03T15:15:02.086624
MetadataPublished 2024-06-24 10:59:48
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 PATXO 31P/13C/19F-1H/D Z-GRD Z132535/0001

Temperature : 298.16 K

magnetic field strength : 7.047530271949235 Tesla

number of scans : 1024 scans

nuclear magnetic resonance pulse sequence : zgpg30

Spectral Width : 249.514802559853

number of data points : 8 points

relaxation time measurement : 1 seconds

Data-Source Molecule ID Data-Source
174 PubChem
PD070560 ProbesDrugs
POLYETHYLENE OXIDE clinicaltrials
15119591 PubChem: Thomson Pharma
107-21-1 ACToR
25322-68-3 ACToR
37225-26-6 ACToR
FC72KVT52F FDA SRS
475071 eMolecules
174847 Brenda
9160 Brenda
164335 Brenda
21240 Brenda
29991 Brenda
44184 Brenda
30742 Rhea
HMDB0037790 Human Metabolome Database
CB7852707 ChemicalBook
ethylene glycol DailyMed
ZINC000005224354 ZINC
MTBLC30742 Metabolights
123754 Brenda
93653 Brenda
3957 Brenda
121788 Brenda
1410 Brenda
10005600 NMRShiftDB
MCULE-6366313128 Mcule
SCHEMBL3 SureChEMBL
ETHYLENE GLYCOL rxnorm
J4.061D Nikkaji
DTXSID8020597 EPA CompTox Dashboard
MACROGOL clinicaltrials
C15588 KEGG Ligand
EDO PDBe
CHEMBL457299 ChEMBL
30742 ChEBI
C01380 KEGG Ligand
The data in this table is sourced from UniChem at EBI.