Dataset

KL-MDK3-145-New.c13

This dataset contains NMR spectra obtained for the sample -KL-MDK3-145-New date: 2023-10-06T11:48:45.000Z isFt: false name: KL-MDK3-145-New/2 phc0: 82.4 phc1: 0 type: NMR FID DECIM: 1680 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.00004199999999999998 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 297.9969 spectrumSize: 131072 baseFrequency: 599.75 digitalFilter: 76 fieldStrength: 14.086085434787059 numberOfScans: 32 pulseSequence: zg30 spectralWidth: 19.8494472135723 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0003779999999999998 frequencyOffset: 2818.1349999840677 originFrequency: 599.752818135 pulseStrength90: 28702.640642939146 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-10-06T11:48:45.000Z isFt: true name: KL-MDK3-145-New/2 phc0: 82.4 phc1: 0 type: NMR Spectrum DECIM: 1680 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 2.205494134841367 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 297.9969 spectrumSize: 131072 baseFrequency: 599.75 fieldStrength: 14.086085434787059 numberOfScans: 32 pulseSequence: zg30 spectralWidth: 19.8494472135723 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0003779999999999998 frequencyOffset: 2818.1349999840677 originFrequency: 599.752818135 pulseStrength90: 28702.640642939146 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-10-06T12:14:36.000Z isFt: false name: KL-MDK3-145-New/3 phc0: 89.7 phc1: 0 type: NMR FID DECIM: 584 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 0.000014599999999999996 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 298.0016 spectrumSize: 262144 baseFrequency: 150.80725745 digitalFilter: 76 fieldStrength: 14.083084843414596 numberOfScans: 2048 pulseSequence: zgzrse spectralWidth: 227.06340008468 numberOfPoints: 10 relaxationTime: 0.1 acquisitionTime: 0.00013139999999999997 frequencyOffset: 16588.79599997931 originFrequency: 150.823846246 pulseStrength90: 20833.333333333332 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-10-06T12:14:36.000Z isFt: true name: KL-MDK3-145-New/3 phc0: 89.7 phc1: 0 type: NMR Spectrum DECIM: 584 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 25.229266676075557 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 298.0016 spectrumSize: 262144 baseFrequency: 150.80725745 fieldStrength: 14.083084843414596 numberOfScans: 2048 pulseSequence: zgzrse spectralWidth: 227.06340008468 numberOfPoints: 10 relaxationTime: 0.1 acquisitionTime: 0.00013139999999999997 frequencyOffset: 16588.79599997931 originFrequency: 150.823846246 pulseStrength90: 20833.333333333332 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C13H14N2O6S2.K/c1-2-3-4-5-13(14-21-23(18,19)20)22-10-11-6-8-12(9-7-11)15(16)17;/h1,6-9H,3-5,10H2,(H,18,19,20);/q;+1/p-1/b14-13-;
SMILES C#CCCC/C(=N/OS(=O)(=O)[O-])SCC1=CC=C([N+](=O)[O-])C=C1.[K+]
InChI Key VWMVJOWFXLXIEV-HPWRNOGASA-M

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p60.s403.d2063
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D2063
Version
Author
Maintainer
Language english
MetadataPublished 2024-02-18 19:41:59
Related Molecule
  • nfdi4chem-mol8705 (Unknown Molecule)
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : MeOD

    acquisition nucleus : 13C

    NMR spectrum by dimensionality : 1

    NMR probe : Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT)

    Temperature : 298.0016 K

    magnetic field strength : 14.083084843414596 Tesla

    number of scans : 2048 scans

    nuclear magnetic resonance pulse sequence : zgzrse

    Spectral Width : 227.06340008468

    number of data points : 10 points

    relaxation time measurement : 0.1 seconds

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.