Dataset

1-1A_Figure_1A_coffee_crude_05292024.cosy

This dataset contains NMR spectra obtained for the sample -1-1A_Figure_1A_coffee_crude_05292024 date: 2024-05-29T23:17:18.000Z isFt: true name: 1-1A_Figure_1A_coffee_crude_05292024/1 phc0: -19.79267 phc1: 23.61611 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.999733894226255 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1515 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 21 relaxationTime: 1 acquisitionTime: 0.0010000000000008763 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 20833.333333333332 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-05-30T15:17:43.000Z isFt: true name: 1-1A_Figure_1A_coffee_crude_05292024/2 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 3080 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 3.24588983499355 isComplex: false probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: cosy groupDelay: 67.985595703125 temperature: 298.1501 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 12.9835593399742,12.9835593399742 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.00030800000000000006 frequencyOffset: 3000.779999979386,3000.779999979386 originFrequency: 500.13300078,500.13300078 pulseStrength90: 19607.843137254902 experimentNumber: 2 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2024-05-30T15:20:38.000Z isFt: true name: 1-1A_Figure_1A_coffee_crude_05292024/3 phc0: -159.3368,3.253899 phc1: -12.14621,0 type: NMR Spectrum DECIM: 3080 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 3.2458940546305 isComplex: false probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: hsqc groupDelay: 76 temperature: 298.1495 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 2 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 12.983576218522,164.962602395549 numberOfPoints: 5 relaxationTime: 1.5 acquisitionTime: 0.00030800000000000033 frequencyOffset: 2350.610999997116,9431.835000000887 originFrequency: 500.132350611,125.767220361 pulseStrength90: 19607.843137254902 experimentNumber: 3 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4

Chemical Info

molecular Image
InChI InChI=1S/C2H6/c1-2/h1-2H3
SMILES CC
InChI Key OTMSDBZUPAUEDD-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s620.d3278
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3278
Version
Author
Maintainer
Language english
MetadataCreated 2025-02-03T16:28:24.341451
MetadataModified 2025-02-03T16:28:24.341457
MetadataPublished 2024-08-02 19:43:39
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : 1H , 1H

NMR spectrum by dimensionality : 2

NMR probe : Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z)

Temperature : 298.1501 K

irradiation frequency : 500.13 MHz , 500.13 MHz

magnetic field strength : 11.746350827011339 Tesla

number of scans : 1 scans

nuclear magnetic resonance pulse sequence : cosygpppqf

Spectral Width : 12.9835593399742 , 12.9835593399742

number of data points : 5 points

relaxation time measurement : 2 seconds

Data-Source Molecule ID Data-Source
J1.938K Nikkaji
ETHANE clinicaltrials
DTXSID6026377 EPA CompTox Dashboard
J928.742F Nikkaji
96257 Brenda
HMDB0038209 Human Metabolome Database
ETHANE CCDC
J2.822.978J Nikkaji
CB4223139 ChemicalBook
CHEMBL135626 ChEMBL
MTBLC42266 Metabolights
5966 Brenda
SCHEMBL45 SureChEMBL
20028913 NMRShiftDB
42266 ChEBI
MCULE-8677953674 Mcule
6324 PubChem
PD099442 ProbesDrugs
L99N5N533T FDA SRS
15170300 PubChem: Thomson Pharma
68606-25-7 ACToR
74-84-0 ACToR
68475-57-0 ACToR
474442 eMolecules
The data in this table is sourced from UniChem at EBI.