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
    16156 PubChem
    29480000 eMolecules
    25102-12-9 ACToR
    3W5S57M958 FDA SRS
    881950 eMolecules
    2001-94-7 ACToR
    44630025 PubChem
    CHEMBL2219741 ChEMBL
    76970898 PubChem
    SCHEMBL59498 SureChEMBL
    60003921 NMRShiftDB
    J136.004C Nikkaji
    J37.280C Nikkaji
    DTXSID3058612 EPA CompTox Dashboard
    CB4276140 ChemicalBook
    163323879 PubChem
    EDETATE DIPOTASSIUM ANHYDROUS rxnorm
    The data in this table is sourced from UniChem at EBI.