Dataset

Propyl Ethyl Prefinal[2]

This dataset contains NMR spectra obtained for the sample -Propyl Ethyl Prefinaldate: 2020-09-29T23:47:05.000ZisFt: falsename: Propyl Ethyl Prefinal/1phc0: 232.6691phc1: -0.2719498type: NMR FIDDECIM: 24aqMod: 3isFid: truetdOff: 0title: Parameter file, TOPSPIN Version 1.3DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.00006240000000000019isComplex: 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: 32768relaxationTime: 1acquisitionTime: 2.044660800000006frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-29T23:47:05.000ZisFt: truename: Propyl Ethyl Prefinal/1phc0: 232.6691phc1: -0.2719498type: NMR SpectrumDECIM: 24aqMod: 3isFid: falsetdOff: 0title: Parameter file, TOPSPIN Version 1.3DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.0004889485306396007isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 500.13fieldStrength: 11.746350827011339numberOfScans: 8pulseSequence: zg30spectralWidth: 16.0213765034678numberOfPoints: 32768relaxationTime: 1acquisitionTime: 2.044660800000006frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-30T00:08:25.000ZisFt: falsename: Propyl Ethyl Prefinal/2phc0: 147.5865phc1: -364.9778type: NMR FIDDECIM: 6aqMod: 1isFid: truetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: nullisComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 125.757789digitalFilter: 59.08333333333333fieldStrength: 11.743848685759856numberOfScans: 128pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 1relaxationTime: 2acquisitionTime: 0frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-30T00:08:25.000ZisFt: truename: Propyl Ethyl Prefinal/2phc0: 147.5865phc1: -364.9778type: NMR SpectrumDECIM: 6aqMod: 1isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: nullisComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 125.757789fieldStrength: 11.743848685759856numberOfScans: 128pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 1relaxationTime: 2acquisitionTime: 0frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-30T23:52:45.000ZisFt: falsename: Propyl Ethyl Prefinal/3phc0: 236.4959phc1: -2.341574type: NMR FIDDECIM: 24aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.00006240000000000019isComplex: 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: 33relaxationTime: 1acquisitionTime: 0.001996800000000006frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 3acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-30T23:52:45.000ZisFt: truename: Propyl Ethyl Prefinal/3phc0: 236.4959phc1: -2.341574type: NMR SpectrumDECIM: 24aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.5006680157333687isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 500.13fieldStrength: 11.746350827011339numberOfScans: 8pulseSequence: zg30spectralWidth: 16.0213765034678numberOfPoints: 33relaxationTime: 1acquisitionTime: 0.001996800000000006frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 3acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-10-01T00:29:19.000ZisFt: falsename: Propyl Ethyl Prefinal/4phc0: 150.3898phc1: -367.2334type: 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: 128pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 27relaxationTime: 2acquisitionTime: 0.0004328999999999998frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 4acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-10-01T00:29:19.000ZisFt: truename: Propyl Ethyl Prefinal/4phc0: 150.3898phc1: -367.2334type: NMR SpectrumDECIM: 6aqMod: 1isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 9.183412653568885isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 125.757789fieldStrength: 11.743848685759856numberOfScans: 128pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 27relaxationTime: 2acquisitionTime: 0.0004328999999999998frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 4acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C36H38BrNO4/c1-3-17-40-33-18-27-15-16-38-22-30-29(19-32(38)28(27)20-34(33)41-23-25-11-7-5-8-12-25)31(37)21-35(36(30)39-4-2)42-24-26-13-9-6-10-14-26/h5-14,18,20-21,32H,3-4,15-17,19,22-24H2,1-2H3/t32-/m0/s1
SMILES CCCOC1=C(OCC2=CC=CC=C2)C=C2C(=C1)CCN1CC3=C(OCC)C(OCC4=CC=CC=C4)=CC(Br)=C3C[C@@H]21
InChI Key BWIQAVJNDIBWCE-YTTGMZPUSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p21.s108.d580
License URL
Source https://nmrxiv.org/D580
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-mol2640 (Unknown Molecule)
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

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

    Temperature : 298.2 K

    magnetic field strength : 11.743848685759856 Tesla

    number of scans : 128 scans

    nuclear magnetic resonance pulse sequence : zgpg

    Spectral Width : 238.768728992791

    number of data points : 1 points

    relaxation time measurement : 2 seconds

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