Dataset

H2O[1]

This dataset contains NMR spectra obtained for the sample -H2O date: 2022-06-15T15:52:17.000Z isFt: true name: H2O/1 phc0: 50.4,0 phc1: 0,0 type: NMR Spectrum DECIM: 4120 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 1.5164903008344126 isComplex: false probeName: Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: null groupDelay: 9 temperature: 298.0059 spectrumSize: 32768,1024 baseFrequency: 400.13,400.13 fieldStrength: 9.397691313082694 numberOfScans: 8 pulseSequence: stebpgp1s spectralWidth: 12.1319224066753,9.91736514196476 numberOfPoints: 9 relaxationTime: 2 acquisitionTime: 0.0008240000000000016 frequencyOffset: 1880.9431080057948,1880.9431080057948 originFrequency: 400.131880943108,400.131880943108 pulseStrength90: 20833.333333333332 experimentNumber: 1 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0

Chemical Information

molecular Image
InChI InChI=1S/H2O/h1H2
SMILES O
InChI Key XLYOFNOQVPJJNP-UHFFFAOYSA-N
Molecular Formula H2O
Exact Mass 18.015 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p65.s498.d2458
License URL https://creativecommons.org/licenses/by-nc/4.0/legalcode
Source https://nmrxiv.org/D2458
Version
Author Granzow B N, Repeta D J
Maintainer
Language english
MetadataPublished 2024-08-02T12:08:00.000000Z
Related Molecule
  • oxidane
  • oxidane
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent : D2O

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

    NMR spectrum by dimensionality : 2

    NMR probe : Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT)

    Temperature : 298.0059 K

    magnetic field strength : 9.397691313082694 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : stebpgp1s

    Spectral Width : [12.1319224066753, 9.91736514196476]

    number of data points : 9 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    219461 Brenda
    222024 Brenda
    PUR-WASH rxnorm
    WATER rxnorm
    168071 Brenda
    DTXSID6026296 EPA CompTox Dashboard
    WATER DailyMed
    4341 Brenda
    J43.587B Nikkaji
    STERILE WATER rxnorm
    DEUTERIUM OXIDE clinicaltrials
    J2.261.720F Nikkaji
    DB09145 DrugBank
    15377 ChEBI
    CHEMBL1098659 ChEMBL
    HOH PDBe
    O PDBe
    C00001 KEGG Ligand
    1 Brenda
    HMDB0002111 Human Metabolome Database
    15377 Rhea
    water DailyMed
    MTBLC15377 Metabolights
    20188012 NMRShiftDB
    SCHEMBL624 SureChEMBL
    22247451 PubChem
    MCULE-9788063146 Mcule
    962 PubChem
    14747257 PubChem: Thomson Pharma
    PD009030 ProbesDrugs
    Distilled Water Atlas
    water (vehicle) Atlas
    water Atlas
    059QF0KO0R FDA SRS
    15170294 PubChem: Thomson Pharma
    h2o Recon
    17778-80-2 ACToR
    7732-18-5 ACToR
    13670-17-2 ACToR
    14314-42-2 ACToR
    479530 eMolecules
    The data in this table is sourced from UniChem at EBI.