Dataset

(Ethylenedinitrilo)tetraacetic acid dipotassium salt[1]

This dataset contains NMR spectra obtained for the sample -(Ethylenedinitrilo)tetraacetic acid dipotassium salt date: 2017-04-19T15:32:58.000Z isFt: true name: (Ethylenedinitrilo)tetraacetic acid dipotassium salt/1 phc0: 103.7064 phc1: -50.47108 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: 83.17160085328433 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: 4 relaxationTime: 1 acquisitionTime: 0.00007965000000000021 frequencyOffset: 8301.000000003001 originFrequency: 75.47605 pulseStrength90: 25000 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2017-04-19T16:22:06.000Z isFt: true name: (Ethylenedinitrilo)tetraacetic acid dipotassium salt/2 phc0: 79.82104 phc1: -2.82135 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/C10H16N2O8.2K/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;2*+1/p-2
SMILES O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[K+].[K+]
InChI Key QLBHNVFOQLIYTH-UHFFFAOYSA-L
Exact Mass 368.420 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p72.s595.d3189
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3189
Version
Author
Maintainer
Language english
MetadataPublished 2024-06-24T10:59:48.000000Z
Related Molecule
  • dipotassium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate
    • 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 : 4 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL2219741 chembl
    115073 surechembl
    14151785 surechembl
    59498 surechembl
    16156 pubchem
    163323879 pubchem
    172873762 pubchem
    44630025 pubchem
    76970898 pubchem
    3W5S57M958 fdasrs
    PD199966 probes_and_drugs
    Molport-009-680-941 molport
    The data in this table is sourced from UniChem at EBI.