Dataset

wil-190507-193733_oa.dept

This dataset contains NMR spectra obtained for the sample -wil-190507-193733_oa date: 2019-05-07T18:13:45.000Z isFt: false name: wil-190507-193733_oa/1 phc0: 67.99993 phc1: -14.3349 type: NMR FID DECIM: 3328 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.00008319999999999985 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z828401/0054 experiment: 1d groupDelay: 67.9842681884766 temperature: 297.16 spectrumSize: 32768 baseFrequency: 300.13 digitalFilter: 67.9842681884766 fieldStrength: 7.049031799154046 numberOfScans: 24 pulseSequence: zg30 spectralWidth: 20.0232508628897 numberOfPoints: 14 relaxationTime: 1 acquisitionTime: 0.001081599999999998 frequencyOffset: 1853.0026200096472 originFrequency: 300.13185300262 pulseStrength90: 22935.77981651376 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-05-07T18:13:45.000Z isFt: true name: wil-190507-193733_oa/1 phc0: 67.99993 phc1: -14.3349 type: NMR Spectrum DECIM: 3328 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 1.5402500663761307 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z828401/0054 experiment: 1d groupDelay: 67.9842681884766 temperature: 297.16 spectrumSize: 32768 baseFrequency: 300.13 fieldStrength: 7.049031799154046 numberOfScans: 24 pulseSequence: zg30 spectralWidth: 20.0232508628897 numberOfPoints: 14 relaxationTime: 1 acquisitionTime: 0.001081599999999998 frequencyOffset: 1853.0026200096472 originFrequency: 300.13185300262 pulseStrength90: 22935.77981651376 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-05-07T19:14:55.000Z isFt: false name: wil-190507-193733_oa/2 phc0: 131.1397 phc1: -15.04308 type: NMR FID DECIM: 1013.33333333333 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 0.000025333333333333303 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z828401/0054 experiment: 1d groupDelay: 67.9891052246094 temperature: 298.16 spectrumSize: 65536 baseFrequency: 75.467749 digitalFilter: 67.9891052246094 fieldStrength: 7.047530271949235 numberOfScans: 768 pulseSequence: zgpg30 spectralWidth: 261.497817794127 numberOfPoints: 12 relaxationTime: 2 acquisitionTime: 0.0002786666666666663 frequencyOffset: 8376.467332496417 originFrequency: 75.4761254673325 pulseStrength90: 25000 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-05-07T19:14:55.000Z isFt: true name: wil-190507-193733_oa/2 phc0: 131.1397 phc1: -15.04308 type: NMR Spectrum DECIM: 1013.33333333333 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 23.77252889037518 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z828401/0054 experiment: 1d groupDelay: 67.9891052246094 temperature: 298.16 spectrumSize: 65536 baseFrequency: 75.467749 fieldStrength: 7.047530271949235 numberOfScans: 768 pulseSequence: zgpg30 spectralWidth: 261.497817794127 numberOfPoints: 12 relaxationTime: 2 acquisitionTime: 0.0002786666666666663 frequencyOffset: 8376.467332496417 originFrequency: 75.4761254673325 pulseStrength90: 25000 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-05-07T19:47:12.000Z isFt: false name: wil-190507-193733_oa/3 phc0: -12.02374 phc1: -41.30653 type: NMR FID DECIM: 1013.33333333333 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 0.000025333333333333303 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z828401/0054 experiment: dept groupDelay: 67.9891052246094 temperature: 298.16 spectrumSize: 32768 baseFrequency: 75.467749 digitalFilter: 67.9891052246094 fieldStrength: 7.047530271949235 numberOfScans: 392 pulseSequence: deptsp135 spectralWidth: 261.497817794127 numberOfPoints: 12 relaxationTime: 2 acquisitionTime: 0.0002786666666666663 frequencyOffset: 8376.467332496417 originFrequency: 75.4761254673325 pulseStrength90: 25000 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-05-07T19:47:12.000Z isFt: true name: wil-190507-193733_oa/3 phc0: -12.02374 phc1: -41.30653 type: NMR Spectrum DECIM: 1013.33333333333 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 23.77252889037518 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z828401/0054 experiment: dept groupDelay: 67.9891052246094 temperature: 298.16 spectrumSize: 32768 baseFrequency: 75.467749 fieldStrength: 7.047530271949235 numberOfScans: 392 pulseSequence: deptsp135 spectralWidth: 261.497817794127 numberOfPoints: 12 relaxationTime: 2 acquisitionTime: 0.0002786666666666663 frequencyOffset: 8376.467332496417 originFrequency: 75.4761254673325 pulseStrength90: 25000 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C15H13N5O6S2.K/c16-19-17-13-5-1-11(2-6-13)9-15(18-26-28(23,24)25)27-10-12-3-7-14(8-4-12)20(21)22;/h1-8H,9-10H2,(H,23,24,25);/q;+1/p-1/b18-15-;
SMILES [K+].[N-]=[N+]=NC1=CC=C(C/C(=N/OS(=O)(=O)[O-])SCC2=CC=C([N+](=O)[O-])C=C2)C=C1
InChI Key LDYWRZUIISMNGA-MWIGPOFTSA-M

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p60.s401.d2059
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D2059
Version
Author
Maintainer
Language english
MetadataPublished 2024-02-18 19:41:59
Related Molecule
  • nfdi4chem-mol3273 (Unknown Molecule)
    • Field Value
    Measurement Technique distortionless enhancement with polarization transfer
    Measurement Variables
    NMR solvent : MeOD

    acquisition nucleus : 13C

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm PABBO BB-1H/D Z-GRD Z828401/0054

    Temperature : 298.16 K

    magnetic field strength : 7.047530271949235 Tesla

    number of scans : 392 scans

    nuclear magnetic resonance pulse sequence : deptsp135

    Spectral Width : 261.497817794127

    number of data points : 12 points

    relaxation time measurement : 2 seconds

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