Dataset

SI_Outreach_std_luteolin_05312024[1]

This dataset contains NMR spectra obtained for the sample -SI_Outreach_std_luteolin_05312024 date: 2024-05-31T20:59:08.000Z isFt: true name: SI_Outreach_std_luteolin_05312024/1 phc0: 10.35231 phc1: 15.33185 type: NMR Spectrum DECIM: 4170.66666666667 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 3.996645947846275 isComplex: true probeName: Z826801_0005 (PA SEI 300S1 H-C-D-05 Z) experiment: 1d groupDelay: 67.9881591796875 temperature: 298.1478 spectrumSize: 65536 baseFrequency: 299.962 fieldStrength: 7.045086051170646 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 15.9865837913851 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.0004170666666666666 frequencyOffset: 1799.7720000266781 originFrequency: 299.963799772 pulseStrength90: 31250 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
SMILES CCOC(C)=O
InChI Key XEKOWRVHYACXOJ-UHFFFAOYSA-N
Molecular Formula C4H8O2
Exact Mass 88.110 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s666.d3374
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3374
Version
Author
Maintainer
Language english
MetadataPublished 2024-08-02T19:43:39.000000Z
Related Molecule
  • ethyl acetate
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : Z826801_0005 (PA SEI 300S1 H-C-D-05 Z)

    Temperature : 298.1478 K

    magnetic field strength : 7.045086051170646 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 15.9865837913851

    number of data points : 5 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    CHEBI:27750 chebi
    EEE rcsb_pdb
    CHEMBL14152 chembl
    155 surechembl
    8857 pubchem
    76845O8NMZ fdasrs
    PD202235 probes_and_drugs
    20264 brenda
    2738 brenda
    276083 brenda
    96071 brenda
    HMDB0031217 hmdb
    50431235 bindingdb
    Molport-000-871-940 molport
    The data in this table is sourced from UniChem at EBI.