Dataset

SI_Outreach_4_2I_column_lime_05302024[1]

This dataset contains NMR spectra obtained for the sample -SI_Outreach_4_2I_column_lime_05302024 date: 2024-05-30T22:47:46.000Z isFt: true name: SI_Outreach_4_2I_column_lime_05302024/1 phc0: -22.70514 phc1: 25.54584 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: 298.1499 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: 19607.843137254902 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

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.s684.d3403
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3403
Version
Author
Maintainer
Language english
MetadataPublished 2024-08-02T19:43:39.000000Z
Related Molecule
  • butane
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

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

    Temperature : 298.1499 K

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 19.9946778845251

    number of data points : 5 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    BUT rcsb_pdb
    NBU rcsb_pdb
    SBU rcsb_pdb
    CHEMBL134702 chembl
    3593 surechembl
    7843 pubchem
    6LV4FOR43R fdasrs
    CHEBI:37808 rhea
    DB03689 drugbank
    PD120066 probes_and_drugs
    DUCKOB CCDC
    13739 brenda
    15670 brenda
    225434 brenda
    NBU pdbe
    DTXSID7024665 comptox
    NCT01864083 clinicaltrials
    NCT01900171 clinicaltrials
    NCT01900184 clinicaltrials
    FDB000759 foodb
    The data in this table is sourced from UniChem at EBI.