Dataset

Propyl Propyl Pre final[1]

This dataset contains NMR spectra obtained for the sample -Propyl Propyl Pre finaldate: 2020-09-28T22:50:27.000ZisFt: falsename: Propyl Propyl Pre final/1phc0: 235.6643phc1: -1.693301type: 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: 39relaxationTime: 1acquisitionTime: 0.002371200000000007frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-28T22:50:27.000ZisFt: truename: Propyl Propyl Pre final/1phc0: 235.6643phc1: -1.693301type: NMR SpectrumDECIM: 24aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.42161517114388947isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 500.13fieldStrength: 11.746350827011339numberOfScans: 8pulseSequence: zg30spectralWidth: 16.0213765034678numberOfPoints: 39relaxationTime: 1acquisitionTime: 0.002371200000000007frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-28T23:57:47.000ZisFt: falsename: Propyl Propyl Pre final/2phc0: 156.3178phc1: -385.4187type: 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: 1024pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 9relaxationTime: 2acquisitionTime: 0.00013319999999999993frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-28T23:57:47.000ZisFt: truename: Propyl Propyl Pre final/2phc0: 156.3178phc1: -385.4187type: NMR SpectrumDECIM: 6aqMod: 1isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 29.846091124098876isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 125.757789fieldStrength: 11.743848685759856numberOfScans: 1024pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 9relaxationTime: 2acquisitionTime: 0.00013319999999999993frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C37H40BrNO4/c1-3-17-40-34-19-28-15-16-39-23-31-30(20-33(39)29(28)21-35(34)42-24-26-11-7-5-8-12-26)32(38)22-36(37(31)41-18-4-2)43-25-27-13-9-6-10-14-27/h5-14,19,21-22,33H,3-4,15-18,20,23-25H2,1-2H3/t33-/m0/s1
SMILES CCCOC1=C(OCC2=CC=CC=C2)C=C2C(=C1)CCN1CC3=C(C[C@@H]21)C(Br)=CC(OCC1=CC=CC=C1)=C3OCCC
InChI Key XXEJHKDGMRVQFB-XIFFEERXSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p21.s123.d632
License URL
Source https://nmrxiv.org/D632
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-mol6430 (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 : 39 points

    relaxation time measurement : 1 seconds

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