Dataset

wil-190805-190138_oa.1d

This dataset contains NMR spectra obtained for the sample -wil-190805-190138_oa date: 2019-08-05T19:35:44.000Z isFt: false name: wil-190805-190138_oa/1 phc0: 50.3276 phc1: -22.70673 type: NMR FID DECIM: 3224 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.1 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: 297.9994 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: 2019-08-05T19:35:44.000Z isFt: true name: wil-190805-190138_oa/1 phc0: 50.3276 phc1: -22.70673 type: NMR Spectrum DECIM: 3224 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 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: 297.9994 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: 2019-08-05T20:30:23.000Z isFt: false name: wil-190805-190138_oa/2 phc0: 150.7841 phc1: -44.06976 type: NMR FID DECIM: 1013.33333333333 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.1 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: 298.0006 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: 2019-08-05T20:30:23.000Z isFt: true name: wil-190805-190138_oa/2 phc0: 150.7841 phc1: -44.06976 type: NMR Spectrum DECIM: 1013.33333333333 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 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: 298.0006 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: 2019-08-05T20:57:45.000Z isFt: false name: wil-190805-190138_oa/3 phc0: 176.2589 phc1: -62.5298 type: NMR FID DECIM: 1013.33333333333 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.1 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: 297.9956 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: 2019-08-05T20:57:45.000Z isFt: true name: wil-190805-190138_oa/3 phc0: 176.2589 phc1: -62.5298 type: NMR Spectrum DECIM: 1013.33333333333 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 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: 297.9956 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/C21H24N6O9S2.K/c22-26-23-9-10-34-11-12-35-14-20(28)24-18-5-1-16(2-6-18)13-21(25-36-38(31,32)33)37-15-17-3-7-19(8-4-17)27(29)30;/h1-8H,9-15H2,(H,24,28)(H,31,32,33);/q;+1/p-1/b25-21-;
SMILES [K+].[N-]=[N+]=NCCOCCOCC(=O)NC1=CC=C(C/C(=N/OS(=O)(=O)[O-])SCC2=CC=C([N+](=O)[O-])C=C2)C=C1
InChI Key KBDFHFRTPXKAPG-NBFRYIKDSA-M

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p60.s407.d2071
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D2071
Version
Author
Maintainer
Language english
MetadataPublished 2024-02-18 19:41:59
Related Molecule
  • nfdi4chem-mol6071 (Unknown Molecule)
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : MeOD

    acquisition nucleus : 1H

    NMR spectrum by dimensionality : 1

    NMR probe : Z104275_0359 (PA BBO 300S1 BBF-H-D-05 Z)

    Temperature : 297.9994 K

    magnetic field strength : 7.052085056522153 Tesla

    number of scans : 24 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 20.6602132997994

    number of data points : 16 points

    relaxation time measurement : 1 seconds

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