Dataset

wil-190404-162203_oa.1d

This dataset contains NMR spectra obtained for the sample -wil-190404-162203_oa date: 2019-04-04T14:31:23.000Z isFt: false name: wil-190404-162203_oa/1 phc0: 232.1817 phc1: -16.16392 type: NMR FID DECIM: 3328 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.00008319999999999984 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z828401/0054 experiment: 1d groupDelay: 67.9842681884766 temperature: 297.16 spectrumSize: 32768 baseFrequency: 300.13 digitalFilter: 67.9842681884766 fieldStrength: 7.049031799154046 numberOfScans: 24 pulseSequence: zg30 spectralWidth: 20.0232508628897 numberOfPoints: 11 relaxationTime: 1 acquisitionTime: 0.0008319999999999984 frequencyOffset: 1853.0026200096472 originFrequency: 300.13185300262 pulseStrength90: 22935.77981651376 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-04-04T14:31:23.000Z isFt: true name: wil-190404-162203_oa/1 phc0: 232.1817 phc1: -16.16392 type: NMR Spectrum DECIM: 3328 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 2.00232508628897 isComplex: true probeName: 5 mm PABBO BB-1H/D Z-GRD Z828401/0054 experiment: 1d groupDelay: 67.9842681884766 temperature: 297.16 spectrumSize: 32768 baseFrequency: 300.13 fieldStrength: 7.049031799154046 numberOfScans: 24 pulseSequence: zg30 spectralWidth: 20.0232508628897 numberOfPoints: 11 relaxationTime: 1 acquisitionTime: 0.0008319999999999984 frequencyOffset: 1853.0026200096472 originFrequency: 300.13185300262 pulseStrength90: 22935.77981651376 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Info

molecular Image
InChI InChI=1S/C7H7NO2S/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2
SMILES O=[N+]([O-])C1=CC=C(CS)C=C1
InChI Key ACFHLWCEZHYYKX-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p60.s414.d2091
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D2091
Version
Author
Maintainer
Language english
MetadataCreated 2024-04-22T15:42:23.591597
MetadataModified 2024-09-23T09:28:53.606118
MetadataPublished 2024-02-18 19:41:59
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['1H']

NMR spectrum by dimensionality : 1

NMR probe : 5 mm PABBO BB-1H/D Z-GRD Z828401/0054

Temperature : 297.16 K

magnetic field strength : 7.049031799154046 Tesla

number of scans : 24 scans

nuclear magnetic resonance pulse sequence : zg30

Spectral Width : 20.0232508628897

number of data points : 11 points

relaxation time measurement : 1 seconds

Data-Source Molecule ID Data-Source
15811268 PubChem: Thomson Pharma
SCHEMBL971349 SureChEMBL
26798-33-4 ACToR
193619 PubChem
ZINC000031539700 ZINC
The data in this table is sourced from UniChem at EBI.