Dataset

SI_Outreach_0.8mL_D2O_0.008mL_AcOD-05_31_2024.1d

This dataset contains NMR spectra obtained for the sample -SI_Outreach_0.8mL_D2O_0.008mL_AcOD-05_31_2024 date: 2024-05-31T21:35:38.000Z isFt: true name: SI_Outreach_0.8mL_D2O_0.008mL_AcOD-05_31_2024/1 phc0: -21.76689 phc1: 39.43201 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: D2O dimension: 1 increment: 4.998669471131275 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1508 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.00020000000000017524 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19607.843137254902 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/H2O/h1H2/i/hD2
SMILES [2H]O[2H]
InChI Key XLYOFNOQVPJJNP-ZSJDYOACSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s635.d3298
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3298
Version
Author
Maintainer
Language english
MetadataPublished 2024-08-02 19:43:39
Related Molecule
  • deuterated water
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : D2O

    acquisition nucleus : 1H

    NMR spectrum by dimensionality : 1

    NMR probe : Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z)

    Temperature : 298.1508 K

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 19.9946778845251

    number of data points : 5 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    J95.184F Nikkaji
    DTXSID4051243 EPA CompTox Dashboard
    CHEMBL1232306 ChEMBL
    DOD PDBe
    483017 eMolecules
    7789-20-0 ACToR
    15218568 PubChem: Thomson Pharma
    24602 PubChem
    156428-50-1 ACToR
    J65BV539M3 FDA SRS
    SCHEMBL57022 SureChEMBL
    41981 ChEBI
    29912 Brenda
    MTBLC41981 Metabolights
    CB3736883 ChemicalBook
    The data in this table is sourced from UniChem at EBI.