Dataset

wil-190916-195756_oa[1]

This dataset contains NMR spectra obtained for the sample -wil-190916-195756_oa date: 2019-09-16T23:24:38.000Z isFt: false name: wil-190916-195756_oa/1 phc0: 46.99662 phc1: -15.89891 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: 297.9989 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: 2019-09-16T23:24:38.000Z isFt: true name: wil-190916-195756_oa/1 phc0: 46.99662 phc1: -15.89891 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: 297.9989 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: 2019-09-17T00:19:06.000Z isFt: false name: wil-190916-195756_oa/2 phc0: 153.6735 phc1: -43.3741 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: 297.9979 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: 2019-09-17T00:19:06.000Z isFt: true name: wil-190916-195756_oa/2 phc0: 153.6735 phc1: -43.3741 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: 297.9979 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: 2019-09-17T00:46:27.000Z isFt: false name: wil-190916-195756_oa/3 phc0: 178.8516 phc1: -81.31945 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: 297.9991 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: 2019-09-17T00:46:27.000Z isFt: true name: wil-190916-195756_oa/3 phc0: 178.8516 phc1: -81.31945 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: 297.9991 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

InChI	InChI=1S/C29H34N8O7S2.K/c1-37(2)27-13-11-26(12-14-27)34-33-25-9-5-23(6-10-25)21-45-29(35-44-46(39,40)41)19-22-3-7-24(8-4-22)32-28(38)20-43-18-17-42-16-15-31-36-30;/h3-14H,15-21H2,1-2H3,(H,32,38)(H,39,40,41);/q;+1/p-1/b34-33+,35-29-;
SMILES	CN(C)C1=CC=C(/N=N/C2=CC=C(CS/C(CC3=CC=C(NC(=O)COCCOCCN=[N+]=[N-])C=C3)=N\OS(=O)(=O)[O-])C=C2)C=C1.[K+]
InChI Key	ITXVXYMQZYEJAH-YVQNCJCLSA-M

Data and Resources

wil-190916-195756_oa[1]HTML

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Related Molecule ⌄

nfdi4chem-mol4173 (Unknown Molecule)

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p79.s695.d3440
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3440
Version
Author
Maintainer
Language	english
MetadataPublished	2024-02-18T20:00:49.000000Z
Related Molecule	nfdi4chem-mol4173 (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 : 297.9989 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.