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
    DB09145 drugbank
    CHEBI:15377 chebi
    DIS rcsb_pdb
    GTE rcsb_pdb
    HOH rcsb_pdb
    MTO rcsb_pdb
    O rcsb_pdb
    OX rcsb_pdb
    OXO rcsb_pdb
    QTR rcsb_pdb
    CHEMBL1098659 chembl
    1252895 surechembl
    624 surechembl
    22247451 pubchem
    962 pubchem
    059QF0KO0R fdasrs
    PD009030 probes_and_drugs
    1 brenda
    168071 brenda
    189612 brenda
    219461 brenda
    266038 brenda
    272818 brenda
    4341 brenda
    HOH pdbe
    HMDB0002111 hmdb
    DTXSID6026296 comptox
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    Molport-003-926-090 molport
    The data in this table is sourced from UniChem at EBI.