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
    The data in this table is sourced from UniChem at EBI.