Dataset

26mi[12]

This dataset contains NMR spectra obtained for the sample -26mi date: 2025-03-07T13:17:31.000Z isFt: true name: 26mi/11 phc0: -237.12 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: 298.1593 spectrumSize: 131072 baseFrequency: 400.15 fieldStrength: 9.398161044985478 numberOfScans: 128 pulseSequence: zg30 spectralWidth: 30.0366276301356 numberOfPoints: 9 relaxationTime: 0.1 acquisitionTime: 0.00033280000000005693 frequencyOffset: 2471.084000035262 originFrequency: 400.152471084 pulseStrength90: 25000 experimentNumber: 11 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2025-03-07T14:23:46.000Z isFt: true name: 26mi/12 phc0: -138.24 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: 298.1605 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: 12 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

InChI	InChI=1S/C10H13NO5S/c1-11(10(12)16-3)17(13,14)9-6-4-8(15-2)5-7-9/h4-7H,1-3H3
SMILES	COC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1
InChI Key	BBOURTXBVDXKEY-UHFFFAOYSA-N

Data and Resources

26mi[12]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p105.s1072.d4782
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D4782
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Maintainer
Language	english
MetadataPublished
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 298.1605 K magnetic field strength : 9.396159066431597 Tesla number of scans : 1024 scans nuclear magnetic resonance pulse sequence : zgpg30 Spectral Width : 248.43766462855 number of data points : 10 points relaxation time measurement : 1 seconds

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