Dataset

26kiii[140]

This dataset contains NMR spectra obtained for the sample -26kiii date: 2024-08-23T10:23:58.000Z isFt: true name: 26kiii/140 phc0: -240.18 phc1: 0 type: NMR Spectrum DECIM: 1664 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 21 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 3.75457845376695 isComplex: true probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: 1d groupDelay: 76 temperature: 298.1586 spectrumSize: 131072 baseFrequency: 400.15 fieldStrength: 9.398161044985478 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 30.0366276301356 numberOfPoints: 9 relaxationTime: 0.1 acquisitionTime: 0.00033280000000005693 frequencyOffset: 2471.084000035262 originFrequency: 400.152471084 pulseStrength90: 25000 experimentNumber: 140 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-08-24T06:22:07.000Z isFt: true name: 26kiii/141 phc0: -137.88 phc1: 0 type: NMR Spectrum DECIM: 800 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.5 pl 7 DSPFVS: 21 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 27.604184958727778 isComplex: true probeName: Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) experiment: 1d groupDelay: 76 temperature: 298.1598 spectrumSize: 131072 baseFrequency: 100.61779753 fieldStrength: 9.396159066431597 numberOfScans: 1024 pulseSequence: zgpg30 spectralWidth: 248.43766462855 numberOfPoints: 10 relaxationTime: 1 acquisitionTime: 0.000180000000000554 frequencyOffset: 11066.604999996343 originFrequency: 100.628864135 pulseStrength90: 25000 experimentNumber: 141 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

InChI	InChI=1S/C11H14ClNO4S/c1-8(2)13(11(14)17-3)18(15,16)10-6-4-9(12)5-7-10/h4-8H,1-3H3
SMILES	COC(=O)N(C(C)C)S(=O)(=O)C1=CC=C(Cl)C=C1
InChI Key	HWLZROJGIOSCNA-UHFFFAOYSA-N

Data and Resources

26kiii[140]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p105.s1068.d4773
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D4773
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Maintainer
Language	english
MetadataPublished
Related Molecule

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 298.1586 K magnetic field strength : 9.398161044985478 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 30.0366276301356 number of data points : 9 points relaxation time measurement : 0.1 seconds

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