Dataset

PS 2-2120 Da.noesy

This dataset contains NMR spectra obtained for the sample -PS 2-2120 Da date: 2022-06-11T02:53:21.000Z isFt: true name: PS 2-2120 Da/1 phc0: 242.76 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: 1.3479913777861778 isComplex: true probeName: Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: noesy groupDelay: 76 temperature: 297.9995 spectrumSize: 16384 baseFrequency: 400.13 fieldStrength: 9.397691313082694 numberOfScans: 128 pulseSequence: noesygppr1d spectralWidth: 12.1319224000756 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0009269999999999985 frequencyOffset: 1881.1607790212292 originFrequency: 400.131881160779 pulseStrength90: 20833.333333333332 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-06-11T11:45:34.000Z isFt: true name: PS 2-2120 Da/2 phc0: 55.2,0 phc1: -10,0 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: 0.7136424945103118 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: 18 relaxationTime: 2 acquisitionTime: 0.0017510000000000034 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

PS 2-2120 Da.noesyHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p65.s475.d2412
License URL	https://creativecommons.org/licenses/by-nc/4.0/legalcode
Source	https://nmrxiv.org/D2412
Version
Author	Granzow B N, Repeta D J
Maintainer
Language	english
MetadataCreated	2025-02-03T15:41:51.511707
MetadataModified	2025-02-03T15:41:51.511713
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 : 297.9995 K magnetic field strength : 9.397691313082694 Tesla number of scans : 128 scans nuclear magnetic resonance pulse sequence : noesygppr1d Spectral Width : 12.1319224000756 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.