Dataset

HBQ.1d

This dataset contains NMR spectra obtained for the sample -HBQ date: 2023-06-05T17:32:25.000Z isFt: true name: HBQ/0 phc0: -88.82 phc1: 0 type: NMR Spectrum DECIM: 584 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: DMSO dimension: 1 increment: 25.229266676075557 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 297.998 spectrumSize: 262144 baseFrequency: 150.80725745 fieldStrength: 14.083084843414596 numberOfScans: 2048 pulseSequence: zgzrse spectralWidth: 227.06340008468 numberOfPoints: 10 relaxationTime: 0.1 acquisitionTime: 0.00013139999999999997 frequencyOffset: 16588.79599997931 originFrequency: 150.823846246 pulseStrength90: 20833.333333333332 experimentNumber: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-06-05T17:06:36.000Z isFt: true name: HBQ/0 phc0: -83.62 phc1: 0 type: NMR Spectrum DECIM: 1680 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H reverse: false solvent: DMSO dimension: 1 increment: 2.2054941348226667 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 297.998 spectrumSize: 131072 baseFrequency: 599.75 fieldStrength: 14.086085434787059 numberOfScans: 32 pulseSequence: zg30 spectralWidth: 19.849447213404 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0003779999999999993 frequencyOffset: 2818.140085992127 originFrequency: 599.752818140086 pulseStrength90: 37369.20777279521 experimentNumber: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C14H18O3/c1-7-8(2)13-11(9(3)12(7)16)14(4,5)6-10(15)17-13/h16H,6H2,1-5H3
SMILES CC1=C(C)C2=C(C(C)=C1O)C(C)(C)CC(=O)O2
InChI Key NWBXBARTRIEVKH-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p77.s616.d3272
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D3272
Version
Author
Maintainer
Language english
MetadataPublished 2024-06-26 18:23:18
Related Molecule
  • 6-hydroxy-4,4,5,7,8-pentamethyl-3H-chromen-2-one
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : 1H

    NMR spectrum by dimensionality : 1

    NMR probe : Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT)

    Temperature : 297.998 K

    magnetic field strength : 14.086085434787059 Tesla

    number of scans : 32 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 19.849447213404

    number of data points : 10 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    16350669 PubChem: Thomson Pharma
    SCHEMBL1106622 SureChEMBL
    CHEMBL4590451 ChEMBL
    MEZKEH CCDC
    J1.527.283J Nikkaji
    616349 PubChem
    The data in this table is sourced from UniChem at EBI.