Dataset

Outreach_4_2F_column_lime_05312024_300[1]

This dataset contains NMR spectra obtained for the sample -Outreach_4_2F_column_lime_05312024_300 date: 2024-05-31T16:39:37.000Z isFt: false name: Outreach_4_2F_column_lime_05312024_300/1 phc0: 83.4302 phc1: 7.928652 type: NMR FID DECIM: 4170.66666666667 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: null isComplex: true probeName: Z826801_0005 (PA SEI 300S1 H-C-D-05 Z) experiment: 1d groupDelay: 67.9881591796875 temperature: 298.1481 spectrumSize: 65536 baseFrequency: 299.962 digitalFilter: 67.9881591796875 fieldStrength: 7.045086051170646 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 15.9865837913851 numberOfPoints: 1 relaxationTime: 1 acquisitionTime: 0 frequencyOffset: 1799.7720000266781 originFrequency: 299.963799772 pulseStrength90: 31250 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-05-31T16:48:02.000Z isFt: false name: Outreach_4_2F_column_lime_05312024_300/2 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 5130.66666666667 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z826801_0005 (PA SEI 300S1 H-C-D-05 Z) experiment: cosy groupDelay: 67.9868011474609 temperature: 298.1501 spectrumSize: 4096,2048 baseFrequency: 299.962,299.962 digitalFilter: 67.9868011474609 fieldStrength: 7.045086051170646 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 12.9953311069263,12.9919548192914 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 1799.7720000266781,1799.7720000266781 originFrequency: 299.963799772,299.963799772 pulseStrength90: 31250 experimentNumber: 2 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2024-05-31T16:50:06.000Z isFt: false name: Outreach_4_2F_column_lime_05312024_300/3 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 4170.66666666667 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: true probeName: Z826801_0005 (PA SEI 300S1 H-C-D-05 Z) experiment: hsqc groupDelay: 67.9881591796875 temperature: 298.2873 spectrumSize: 1024,1024 baseFrequency: 299.962,75.425504892 digitalFilter: 67.9881591796875 fieldStrength: 7.045086051170646 numberOfScans: 1 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 15.9866045738463,220.212443275976 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 1409.8210000383915,7542.550489191058 originFrequency: 299.963409821,75.4330474424892 pulseStrength90: 31250 experimentNumber: 3 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,60 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.s637.d3302
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3302
Version
Author
Maintainer
Language english
MetadataPublished 2024-08-02T19:43:39.000000Z
Related Molecule
  • ethane
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : Z826801_0005 (PA SEI 300S1 H-C-D-05 Z)

    Temperature : 298.1481 K

    magnetic field strength : 7.045086051170646 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 15.9865837913851

    number of data points : 1 points

    relaxation time measurement : 1 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.