Dataset

26mii[21]

This dataset contains NMR spectra obtained for the sample -26mii date: 2025-03-13T17:13:10.000Z isFt: true name: 26mii/20 phc0: -238.96 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: 298.1625 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: 20 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2025-03-15T00:12:18.000Z isFt: true name: 26mii/21 phc0: -139.5 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: 298.1588 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: 21 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

InChI	InChI=1S/C13H19NO5S/c1-13(2,3)19-12(15)14(4)20(16,17)11-8-6-10(18-5)7-9-11/h6-9H,1-5H3
SMILES	COC1=CC=C(S(=O)(=O)N(C)C(=O)OC(C)(C)C)C=C1
InChI Key	BKSHNAANBTYUIF-UHFFFAOYSA-N

Data and Resources

26mii[21]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p105.s1083.d4804
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D4804
Version
Author
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 : 298.1588 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
602312	PubChem
The data in this table is sourced from UniChem at EBI.