Dataset

Propyl Hexyl Pre-Final[1]

This dataset contains NMR spectra obtained for the sample -Propyl Hexyl Pre-Finaldate: 2020-09-29T14:09:32.000ZisFt: falsename: Propyl Hexyl Pre-Final/1phc0: 232.0792phc1: 3.179977type: NMR FIDDECIM: 24aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.00006240000000000018isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 500.13digitalFilter: 70.16666666666667fieldStrength: 11.746350827011339numberOfScans: 8pulseSequence: zg30spectralWidth: 16.0213765034678numberOfPoints: 37relaxationTime: 1acquisitionTime: 0.0022464000000000065frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-29T14:09:32.000ZisFt: truename: Propyl Hexyl Pre-Final/1phc0: 232.0792phc1: 3.179977type: NMR SpectrumDECIM: 24aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.4450382362074389isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 500.13fieldStrength: 11.746350827011339numberOfScans: 8pulseSequence: zg30spectralWidth: 16.0213765034678numberOfPoints: 37relaxationTime: 1acquisitionTime: 0.0022464000000000065frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-29T14:40:10.000ZisFt: falsename: Propyl Hexyl Pre-Final/2phc0: 160.85phc1: -395.0058type: NMR FIDDECIM: 6aqMod: 1isFid: truetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 0.00001664999999999999isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 125.757789digitalFilter: 59.08333333333333fieldStrength: 11.743848685759856numberOfScans: 512pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 17relaxationTime: 2acquisitionTime: 0.00026639999999999986frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-29T14:40:10.000ZisFt: truename: Propyl Hexyl Pre-Final/2phc0: 160.85phc1: -395.0058type: NMR SpectrumDECIM: 6aqMod: 1isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 14.923045562049438isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 125.757789fieldStrength: 11.743848685759856numberOfScans: 512pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 17relaxationTime: 2acquisitionTime: 0.00026639999999999986frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C40H46BrNO4/c1-3-5-6-13-21-44-40-34-26-42-19-18-31-22-37(43-20-4-2)38(45-27-29-14-9-7-10-15-29)24-32(31)36(42)23-33(34)35(41)25-39(40)46-28-30-16-11-8-12-17-30/h7-12,14-17,22,24-25,36H,3-6,13,18-21,23,26-28H2,1-2H3/t36-/m0/s1
SMILES CCCCCCOC1=C2CN3CCC4=CC(OCCC)=C(OCC5=CC=CC=C5)C=C4[C@@H]3CC2=C(Br)C=C1OCC1=CC=CC=C1
InChI Key GFILPRGUBNVABK-BHVANESWSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p21.s166.d716
License URL
Source https://nmrxiv.org/D716
Version
Author Namballa HK, Dorogan M, Gudipally AR, Okafor S, Gadhiya S, Harding WW.
Maintainer
Language english
MetadataPublished 2023-11-23T22:29:51.000000Z
Related Molecule
  • nfdi4chem-mol7347 (Unknown Molecule)
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003

    Temperature : 298.2 K

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 16.0213765034678

    number of data points : 37 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.