Dataset

SI_Outreach_4_2F_column_lime_05312024_300[2]

This dataset contains NMR spectra obtained for the sample -SI_Outreach_4_2F_column_lime_05312024_300 date: 2024-05-31T16:39:37.000Z isFt: true name: SI_Outreach_4_2F_column_lime_05312024_300/1 phc0: -85.78797 phc1: 11.33864 type: NMR Spectrum DECIM: 4170.66666666667 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 3.996645947846275 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 fieldStrength: 7.045086051170646 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 15.9865837913851 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.0004170666666666666 frequencyOffset: 1799.7720000266781 originFrequency: 299.963799772 pulseStrength90: 31250 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-05-31T16:48:02.000Z isFt: true name: SI_Outreach_4_2F_column_lime_05312024_300/2 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 5130.66666666667 aqMod: 3 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: 3.248832776731575 isComplex: false 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 fieldStrength: 7.045086051170646 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 12.9953311069263,12.9919548192914 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0005130666666666685 frequencyOffset: 1799.7720000266781,1799.7720000266781 originFrequency: 299.963799772,299.963799772 pulseStrength90: 31250 experimentNumber: 2 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2024-05-31T16:50:06.000Z isFt: true name: SI_Outreach_4_2F_column_lime_05312024_300/3 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 4170.66666666667 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 3.996651143461575 isComplex: false 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 fieldStrength: 7.045086051170646 numberOfScans: 1 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 15.9866045738463,220.212443275976 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0004170666666672241 frequencyOffset: 1409.8210000383915,7542.550489191058 originFrequency: 299.963409821,75.4330474424892 pulseStrength90: 31250 experimentNumber: 3 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4

Chemical Information

molecular Image
InChI InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
SMILES CCC
InChI Key ATUOYWHBWRKTHZ-UHFFFAOYSA-N
Exact Mass 44.100 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s636.d3300
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3300
Version
Author
Maintainer
Language english
MetadataPublished 2024-08-02T19:43:39.000000Z
Related Molecule
  • propane
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H', '1H']

    NMR spectrum by dimensionality : 2

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

    Temperature : 298.1501 K

    magnetic field strength : 7.045086051170646 Tesla

    number of scans : 1 scans

    nuclear magnetic resonance pulse sequence : cosygpppqf

    Spectral Width : [12.9953311069263, 12.9919548192914]

    number of data points : 5 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    CHEBI:32879 chebi
    TME rcsb_pdb
    CHEMBL135416 chembl
    1021 surechembl
    6334 pubchem
    T75W9911L6 fdasrs
    PD117486 probes_and_drugs
    JAYDUI CCDC
    107585 brenda
    225697 brenda
    7275 brenda
    HMDB0031630 hmdb
    Molport-020-349-428 molport
    The data in this table is sourced from UniChem at EBI.