Dataset

PS 5-29100 Da.noesy

This dataset contains NMR spectra obtained for the sample -PS 5-29100 Da date: 2022-06-12T06:03:26.000Z isFt: true name: PS 5-29100 Da/1 phc0: 242.72 phc1: 0 type: NMR Spectrum DECIM: 4120 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H reverse: false solvent: D2O dimension: 1 increment: 1.3479913778333554 isComplex: true probeName: Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: noesy groupDelay: 76 temperature: 298.0001 spectrumSize: 16384 baseFrequency: 400.13 fieldStrength: 9.397691313082694 numberOfScans: 128 pulseSequence: noesygppr1d spectralWidth: 12.1319224005002 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0009270000000000007 frequencyOffset: 1881.1467739965337 originFrequency: 400.131881146774 pulseStrength90: 20833.333333333332 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-06-12T14:55:40.000Z isFt: true name: PS 5-29100 Da/2 phc0: 54.5,0 phc1: 0,0 type: NMR Spectrum DECIM: 4120 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 1.2131922406675302 isComplex: false probeName: Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: null groupDelay: 9 temperature: 297.9997 spectrumSize: 32768,1024 baseFrequency: 400.13,400.13 fieldStrength: 9.397691313082694 numberOfScans: 256 pulseSequence: stebpgp1s19 spectralWidth: 12.1319224066753,9.91736514196476 numberOfPoints: 11 relaxationTime: 2 acquisitionTime: 0.001030000000000002 frequencyOffset: 1880.9431080057948,1880.9431080057948 originFrequency: 400.131880943108,400.131880943108 pulseStrength90: 20833.333333333332 experimentNumber: 2 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0

Chemical Info

InChI	InChI=1S/C8H8O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h2-6H,1H2,(H,9,10,11)
SMILES	C=CC1=CC=C(S(=O)(=O)O)C=C1
InChI Key	MAGFQRLKWCCTQJ-UHFFFAOYSA-N

Data and Resources

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p65.s467.d2396
License URL	https://creativecommons.org/licenses/by-nc/4.0/legalcode
Source	https://nmrxiv.org/D2396
Version
Author	Granzow B N, Repeta D J
Maintainer
Language	english
MetadataCreated	2025-02-03T16:31:27.511856
MetadataModified	2025-02-03T16:31:27.511862
MetadataPublished	2024-08-02 12:08:00

Field	Value
Measurement Technique	noesy
Measurement Variables	NMR solvent : D2O acquisition nucleus : 1H NMR spectrum by dimensionality : 1 NMR probe : Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) Temperature : 298.0001 K magnetic field strength : 9.397691313082694 Tesla number of scans : 128 scans nuclear magnetic resonance pulse sequence : noesygppr1d Spectral Width : 12.1319224005002 number of data points : 10 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
MCULE-9037247983	Mcule
J652.823F	Nikkaji
CB2307202	ChemicalBook
1D1822L42I	FDA SRS
98-70-4	ACToR
75905	PubChem
28210-41-5	ACToR
SCHEMBL25711	SureChEMBL
15322142	PubChem: Thomson Pharma
39317-50-5	ACToR
HMDB0015435	Human Metabolome Database
DTXSID5045045	EPA CompTox Dashboard
ZINC000001841096	ZINC
CHEMBL1490300	ChEMBL
883736	eMolecules
The data in this table is sourced from UniChem at EBI.