Dataset

4-2A_Figure_2D_lime_crude_05292024[7]

This dataset contains NMR spectra obtained for the sample -4-2A_Figure_2D_lime_crude_05292024 date: 2024-05-30T00:06:56.000Z isFt: true name: 4-2A_Figure_2D_lime_crude_05292024/1 phc0: -29.99005 phc1: 34.49249 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: 4.998669471131275 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.15 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.00020000000000017524 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 20833.333333333332 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-05-30T16:07:32.000Z isFt: true name: 4-2A_Figure_2D_lime_crude_05292024/6 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: 298.1475 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: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2024-05-30T16:11:58.000Z isFt: false name: 4-2A_Figure_2D_lime_crude_05292024/7 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 3080 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.7.0 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: cosy groupDelay: 67.985595703125 temperature: 298.1494 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 digitalFilter: 67.985595703125 fieldStrength: 11.746350827011339 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 12.9835593399742,12.9835593399742 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 3000.779999979386,3000.779999979386 originFrequency: 500.13300078,500.13300078 pulseStrength90: 19607.843137254902 experimentNumber: 7 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4

Chemical Information

molecular Image
InChI InChI=1S/C2H6/c1-2/h1-2H3
SMILES CC
InChI Key OTMSDBZUPAUEDD-UHFFFAOYSA-N
Molecular Formula C2H6
Exact Mass 30.070 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s632.d3295
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3295
Version
Author
Maintainer
Language english
MetadataPublished 2024-08-02T19:43:39.000000Z
Related Molecule
  • ethane
    • 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 : 298.1494 K

    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 : 1 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.