Dataset

SI_Outreach_4_2H_colum_lime_05302024[1]

This dataset contains NMR spectra obtained for the sample -SI_Outreach_4_2H_colum_lime_05302024 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 epoch: 1717024638000 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 localeDate: 5/29/2024, 6:17:18 PM scaleFactor: 0.015625 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 epoch: 1717082263000 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 localeDate: 5/30/2024, 10:17:43 AM scaleFactor: 0.125,0.125 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 epoch: 1717082438000 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 localeDate: 5/30/2024, 10:20:38 AM scaleFactor: 0.125,0.125 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 Information

molecular Image
InChI InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
SMILES CCCC
InChI Key IJDNQMDRQITEOD-UHFFFAOYSA-N
Molecular Formula C4H10
Exact Mass 58.120 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s680.d3394
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3394
Version
Author
Maintainer
Language english
MetadataPublished 2024-08-02T19:43:39.000000Z
Related Molecule
  • butane
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent :

    acquisition nucleus :

    NMR spectrum by dimensionality :

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence :

    Spectral Width :

    number of data points : points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    7843 PubChem
    PD120066 ProbesDrugs
    6LV4FOR43R FDA SRS
    15264702 PubChem: Thomson Pharma
    68514-31-8 ACToR
    68475-59-2 ACToR
    106-97-8 ACToR
    68476-42-6 ACToR
    486805 eMolecules
    ZINC000008214510 ZINC
    15670 Brenda
    13739 Brenda
    SCHEMBL3593 SureChEMBL
    37808 ChEBI
    21288 NMRShiftDB
    DUCKOB CCDC
    J4.041J Nikkaji
    DTXSID7024665 EPA CompTox Dashboard
    R 600 clinicaltrials
    BUTANE clinicaltrials
    225434 Brenda
    BUTANE rxnorm
    37808 Rhea
    CB6152626 ChemicalBook
    NBU PDBe
    CHEMBL134702 ChEMBL
    The data in this table is sourced from UniChem at EBI.