Dataset

30q[51]

This dataset contains NMR spectra obtained for the sample -30q date: 2025-04-03T21:18:36.000Z isFt: true name: 30q/50 phc0: -240.52 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: 298.1602 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: 50 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2025-04-03T22:17:57.000Z isFt: true name: 30q/51 phc0: -159.76 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: 298.1596 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: 51 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C9H12ClNO2S/c1-7(2)11-14(12,13)9-5-3-8(10)4-6-9/h3-7,11H,1-2H3
SMILES CC(C)NS(=O)(=O)C1=CC=C(Cl)C=C1
InChI Key SURQJARFZVYLFJ-UHFFFAOYSA-N
Exact Mass 233.720 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p105.s1070.d4778
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D4778
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 : 298.1596 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
MCULE-4842474702 Mcule
346191 PubChem
SCHEMBL7909439 SureChEMBL
28860-19-7 ACToR
1852167 eMolecules
DTXSID40323568 EPA CompTox Dashboard
ZINC000000127317 ZINC
The data in this table is sourced from UniChem at EBI.