Dataset

KHP[1]

This dataset contains NMR spectra obtained for the sample -KHP date: 2017-04-12T11:01:42.000Z isFt: true name: KHP/1 phc0: 103.458 phc1: -63.41236 type: NMR Spectrum DECIM: 6 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 10 nucleus: 13C reverse: false solvent: D2O dimension: 1 increment: 35.64497179426471 isComplex: true probeName: 5 mm PATXO 31P/13C/19F-1H/D Z-GRD Z132535/0001 experiment: 1d groupDelay: -1 temperature: 298.16 spectrumSize: 65536 baseFrequency: 75.467749 fieldStrength: 7.047530271949235 numberOfScans: 1024 pulseSequence: zgpg30 spectralWidth: 249.514802559853 numberOfPoints: 8 relaxationTime: 1 acquisitionTime: 0.0001858500000000005 frequencyOffset: 8301.000000003001 originFrequency: 75.47605 pulseStrength90: 25000 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2017-04-12T11:50:43.000Z isFt: true name: KHP/2 phc0: -69.4879 phc1: -8.764465 type: NMR Spectrum DECIM: 16 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 12 nucleus: 1H reverse: false solvent: D2O dimension: 1 increment: 2.4969071156920086 isComplex: true probeName: 5 mm PATXO 31P/13C/19F-1H/D Z-GRD Z132535/0001 experiment: 1d groupDelay: -1 temperature: 298.16 spectrumSize: 32768 baseFrequency: 300.13 fieldStrength: 7.049031799154046 numberOfScans: 128 pulseSequence: zg30 spectralWidth: 29.9628853883041 numberOfPoints: 13 relaxationTime: 0.1 acquisitionTime: 0.0006672000000000011 frequencyOffset: 1500.6500000254164 originFrequency: 300.13150065 pulseStrength90: 21739.130434782608 experimentNumber: 2 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C8H6O4.K/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-4H,(H,9,10)(H,11,12);/q;+1/p-1
SMILES O=C([O-])C1=CC=CC=C1C(=O)O.[K+]
InChI Key IWZKICVEHNUQTL-UHFFFAOYSA-M
Exact Mass 204.220 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p72.s600.d3198
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3198
Version
Author
Maintainer
Language english
MetadataPublished 2024-06-24T10:59:48.000000Z
Related Molecule
  • potassium;2-carboxybenzoate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : D2O

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm PATXO 31P/13C/19F-1H/D Z-GRD Z132535/0001

    Temperature : 298.16 K

    magnetic field strength : 7.047530271949235 Tesla

    number of scans : 1024 scans

    nuclear magnetic resonance pulse sequence : zgpg30

    Spectral Width : 249.514802559853

    number of data points : 8 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    MCULE-6292903963 Mcule
    CHEMBL3187152 ChEMBL
    J60.336H Nikkaji
    DTXSID0042167 EPA CompTox Dashboard
    60003399 NMRShiftDB
    CB7193268 ChemicalBook
    CB1132397 ChemicalBook
    485970 eMolecules
    GG9121M623 FDA SRS
    115946273 PubChem: Thomson Pharma
    877-24-7 ACToR
    SCHEMBL183233 SureChEMBL
    23676735 PubChem
    21225612 PubChem
    The data in this table is sourced from UniChem at EBI.