Dataset

KL-MDK3-142_New-6.c13

This dataset contains NMR spectra obtained for the sample -KL-MDK3-142_New-6 date: 2023-10-16T22:42:42.000Z isFt: false name: KL-MDK3-142_New-6/2 phc0: 82.18 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: 0.00004199999999999992 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 298.0012 spectrumSize: 131072 baseFrequency: 599.75 digitalFilter: 76 fieldStrength: 14.086085434787059 numberOfScans: 64 pulseSequence: zg30 spectralWidth: 19.849447213404 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0003779999999999993 frequencyOffset: 2818.140085992127 originFrequency: 599.752818140086 pulseStrength90: 36179.4500723589 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-10-16T22:42:42.000Z isFt: true name: KL-MDK3-142_New-6/2 phc0: 82.18 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: 2.2054941348226667 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 298.0012 spectrumSize: 131072 baseFrequency: 599.75 fieldStrength: 14.086085434787059 numberOfScans: 64 pulseSequence: zg30 spectralWidth: 19.849447213404 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0003779999999999993 frequencyOffset: 2818.140085992127 originFrequency: 599.752818140086 pulseStrength90: 36179.4500723589 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-10-16T23:32:40.000Z isFt: false name: KL-MDK3-142_New-6/3 phc0: 87.8 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: 0.00001460000000000003 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 297.9982 spectrumSize: 262144 baseFrequency: 150.80725745 digitalFilter: 76 fieldStrength: 14.083084843414596 numberOfScans: 4096 pulseSequence: zgzrse spectralWidth: 227.063400078641 numberOfPoints: 10 relaxationTime: 0.1 acquisitionTime: 0.00013140000000000027 frequencyOffset: 16588.800010993054 originFrequency: 150.823846250011 pulseStrength90: 20833.333333333332 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-10-16T23:32:40.000Z isFt: true name: KL-MDK3-142_New-6/3 phc0: 87.8 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: 25.229266675404556 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 297.9982 spectrumSize: 262144 baseFrequency: 150.80725745 fieldStrength: 14.083084843414596 numberOfScans: 4096 pulseSequence: zgzrse spectralWidth: 227.063400078641 numberOfPoints: 10 relaxationTime: 0.1 acquisitionTime: 0.00013140000000000027 frequencyOffset: 16588.800010993054 originFrequency: 150.823846250011 pulseStrength90: 20833.333333333332 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C13H14N2O3S/c1-2-3-4-5-13(14-16)19-10-11-6-8-12(9-7-11)15(17)18/h1,6-9,16H,3-5,10H2/b14-13-
SMILES C#CCCC/C(=N/O)SCC1=CC=C([N+](=O)[O-])C=C1
InChI Key RQOSPZJYTJGQDF-YPKPFQOOSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p60.s402.d2061
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D2061
Version
Author
Maintainer
Language english
MetadataPublished 2024-02-18 19:41:59
Related Molecule
  • nfdi4chem-mol3777 (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 : 297.9982 K

    magnetic field strength : 14.083084843414596 Tesla

    number of scans : 4096 scans

    nuclear magnetic resonance pulse sequence : zgzrse

    Spectral Width : 227.063400078641

    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.