Dataset

S2-3.hsqc

This dataset contains NMR spectra obtained for the sample -S2-3 date: 2022-06-28T04:19:53.000Z isFt: true name: S2-3/1 phc0: 3.658341 phc1: 35.55184 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.8331115785218791 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1494 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 25 relaxationTime: 1 acquisitionTime: 0.0012000000000010514 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19516.003122560498 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-06-28T04:28:24.000Z isFt: true name: S2-3/2 phc0: -61.73764 phc1: -51.73388 type: NMR Spectrum DECIM: 672 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 23.6636865340793 isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1502 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 96 pulseSequence: udeft spectralWidth: 236.636865340793 numberOfPoints: 11 relaxationTime: 4 acquisitionTime: 0.000168 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 15384.615384615385 experimentNumber: 2 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2022-06-28T04:34:04.000Z isFt: false name: S2-3/3 phc0: -159.3368,3.253899 phc1: -12.14621,0 type: NMR FID DECIM: 3080 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 21 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) experiment: hsqc groupDelay: 76 temperature: 298.1527 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 digitalFilter: 76 fieldStrength: 11.746350827011339 numberOfScans: 6 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 12.983576218522,164.962602395549 numberOfPoints: 1 relaxationTime: 1.5 acquisitionTime: 0 frequencyOffset: 2350.610999997116,9431.835000000887 originFrequency: 500.132350611,125.767220361 pulseStrength90: 19516.003122560498 experimentNumber: 3 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4

Chemical Info

InChI	InChI=1S/C14H20O10/c1-6(15)20-5-10-11(21-7(2)16)12(22-8(3)17)13(14(19)24-10)23-9(4)18/h10-14,19H,5H2,1-4H3
SMILES	CC(=O)OCC1OC(O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChI Key	IEOLRPPTIGNUNP-UHFFFAOYSA-N

Data and Resources

S2-3.hsqcHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p69.s527.d2765
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source	https://nmrxiv.org/D2765
Version
Author
Maintainer
Language	english
MetadataCreated	2025-02-03T16:52:16.829040
MetadataModified	2025-02-03T16:52:16.829046
MetadataPublished	2024-06-05 22:00:45
Related Molecule

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 1H , 13C NMR spectrum by dimensionality : 2 NMR probe : Z149001_0004 (CPP BBO 500S1 BB-H&F-05 Z) Temperature : 298.1527 K irradiation frequency : 500.13 MHz , 125.757788526 MHz magnetic field strength : 11.746350827011339 Tesla number of scans : 6 scans nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3 Spectral Width : 12.983576218522 , 164.962602395549 number of data points : 1 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
25219	eMolecules
29491563	eMolecules
16549858	PubChem: Thomson Pharma
SCHEMBL2735606	SureChEMBL
315762	PubChem
The data in this table is sourced from UniChem at EBI.