Dataset

jic-190509-190407_oa.1d

This dataset contains NMR spectra obtained for the sample -jic-190509-190407_oa date: 2019-05-09T21:07:52.000Z isFt: false name: jic-190509-190407_oa/1 phc0: 46.75178 phc1: -10.91329 type: NMR FID DECIM: 3224 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.5 pl 5 DSPFVS: 20 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.00008060000000006427 isComplex: true probeName: Z104275_0359 (PA BBO 300S1 BBF-H-D-05 Z) experiment: 1d groupDelay: 67.9872741699219 temperature: 297.9975 spectrumSize: 32768 baseFrequency: 300.26 digitalFilter: 67.9872741699219 fieldStrength: 7.052085056522153 numberOfScans: 24 pulseSequence: zg30 spectralWidth: 20.6602132997994 numberOfPoints: 16 relaxationTime: 1 acquisitionTime: 0.001209000000000964 frequencyOffset: 1853.8049999961004 originFrequency: 300.261853805 pulseStrength90: 20833.333333333332 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-05-09T21:07:52.000Z isFt: true name: jic-190509-190407_oa/1 phc0: 46.75178 phc1: -10.91329 type: NMR Spectrum DECIM: 3224 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.5 pl 5 DSPFVS: 20 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 1.37734755331996 isComplex: true probeName: Z104275_0359 (PA BBO 300S1 BBF-H-D-05 Z) experiment: 1d groupDelay: 67.9872741699219 temperature: 297.9975 spectrumSize: 32768 baseFrequency: 300.26 fieldStrength: 7.052085056522153 numberOfScans: 24 pulseSequence: zg30 spectralWidth: 20.6602132997994 numberOfPoints: 16 relaxationTime: 1 acquisitionTime: 0.001209000000000964 frequencyOffset: 1853.8049999961004 originFrequency: 300.261853805 pulseStrength90: 20833.333333333332 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-05-09T22:02:15.000Z isFt: false name: jic-190509-190407_oa/2 phc0: 144.878 phc1: -41.26651 type: NMR FID DECIM: 1013.33333333333 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.5 pl 5 DSPFVS: 20 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 0.00002533333333316895 isComplex: true probeName: Z104275_0359 (PA BBO 300S1 BBF-H-D-05 Z) experiment: 1d groupDelay: 67.9891052246094 temperature: 297.9999 spectrumSize: 65536 baseFrequency: 75.500438 digitalFilter: 67.9891052246094 fieldStrength: 7.050582923182542 numberOfScans: 696 pulseSequence: zgpg30 spectralWidth: 261.384601836714 numberOfPoints: 12 relaxationTime: 2 acquisitionTime: 0.00027866666666485847 frequencyOffset: 8379.148000003057 originFrequency: 75.508817148 pulseStrength90: 26315.78947368421 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-05-09T22:02:15.000Z isFt: true name: jic-190509-190407_oa/2 phc0: 144.878 phc1: -41.26651 type: NMR Spectrum DECIM: 1013.33333333333 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.5 pl 5 DSPFVS: 20 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 23.762236530610366 isComplex: true probeName: Z104275_0359 (PA BBO 300S1 BBF-H-D-05 Z) experiment: 1d groupDelay: 67.9891052246094 temperature: 297.9999 spectrumSize: 65536 baseFrequency: 75.500438 fieldStrength: 7.050582923182542 numberOfScans: 696 pulseSequence: zgpg30 spectralWidth: 261.384601836714 numberOfPoints: 12 relaxationTime: 2 acquisitionTime: 0.00027866666666485847 frequencyOffset: 8379.148000003057 originFrequency: 75.508817148 pulseStrength90: 26315.78947368421 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-05-09T22:29:36.000Z isFt: false name: jic-190509-190407_oa/3 phc0: 185.915 phc1: -102.4993 type: NMR FID DECIM: 1013.33333333333 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.5 pl 5 DSPFVS: 20 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 0.00002533333333316895 isComplex: true probeName: Z104275_0359 (PA BBO 300S1 BBF-H-D-05 Z) experiment: dept groupDelay: 67.9891052246094 temperature: 297.9978 spectrumSize: 65536 baseFrequency: 75.500438 digitalFilter: 67.9891052246094 fieldStrength: 7.050582923182542 numberOfScans: 344 pulseSequence: deptsp135 spectralWidth: 261.384601836714 numberOfPoints: 15 relaxationTime: 2 acquisitionTime: 0.0003546666666643653 frequencyOffset: 8379.148000003057 originFrequency: 75.508817148 pulseStrength90: 26315.78947368421 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-05-09T22:29:36.000Z isFt: true name: jic-190509-190407_oa/3 phc0: 185.915 phc1: -102.4993 type: NMR Spectrum DECIM: 1013.33333333333 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.5 pl 5 DSPFVS: 20 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 18.67032870262243 isComplex: true probeName: Z104275_0359 (PA BBO 300S1 BBF-H-D-05 Z) experiment: dept groupDelay: 67.9891052246094 temperature: 297.9978 spectrumSize: 65536 baseFrequency: 75.500438 fieldStrength: 7.050582923182542 numberOfScans: 344 pulseSequence: deptsp135 spectralWidth: 261.384601836714 numberOfPoints: 15 relaxationTime: 2 acquisitionTime: 0.0003546666666643653 frequencyOffset: 8379.148000003057 originFrequency: 75.508817148 pulseStrength90: 26315.78947368421 experimentNumber: 3 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C15H13N5O3S/c16-19-17-13-5-1-11(2-6-13)9-15(18-21)24-10-12-3-7-14(8-4-12)20(22)23/h1-8,21H,9-10H2/b18-15-
SMILES [N-]=[N+]=NC1=CC=C(C/C(=N/O)SCC2=CC=C([N+](=O)[O-])C=C2)C=C1
InChI Key OXHMIGISBZHQQX-SDXDJHTJSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p60.s400.d2055
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D2055
Version
Author
Maintainer
Language english
MetadataPublished 2024-02-18 19:41:59
Related Molecule
  • nfdi4chem-mol3163 (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 : Z104275_0359 (PA BBO 300S1 BBF-H-D-05 Z)

    Temperature : 297.9999 K

    magnetic field strength : 7.050582923182542 Tesla

    number of scans : 696 scans

    nuclear magnetic resonance pulse sequence : zgpg30

    Spectral Width : 261.384601836714

    number of data points : 12 points

    relaxation time measurement : 2 seconds

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