Dataset

30a[24]

This dataset contains NMR spectra obtained for the sample -30a date: 2025-03-06T09:50:26.000Z isFt: true name: 30a/24 phc0: -236.84 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: 298.1574 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: 24 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2025-03-07T18:32:24.000Z isFt: true name: 30a/25 phc0: -128.04 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: 298.162 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: 25 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C7H9NO2S/c1-8-11(9,10)7-5-3-2-4-6-7/h2-6,8H,1H3
SMILES CNS(=O)(=O)C1=CC=CC=C1
InChI Key SVDVKEBISAOWJT-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p105.s1102.d4841
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D4841
Version
Author
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 : 298.1574 K

magnetic field strength : 9.398161044985478 Tesla

number of scans : 128 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
MCULE-6266466649 Mcule
SCHEMBL18580 SureChEMBL
20200795 NMRShiftDB
15935048 PubChem: Thomson Pharma
3140542 eMolecules
78858 PubChem
5183-78-8 ACToR
DTXSID0063731 EPA CompTox Dashboard
PIWRIA CCDC
J150.163A Nikkaji
ZINC000001706935 ZINC
CB2462259 ChemicalBook
The data in this table is sourced from UniChem at EBI.