Dataset

Propyl cyclopentyl Pre-Final[1]

This dataset contains NMR spectra obtained for the sample -Propyl cyclopentyl Pre-Final date: 2020-09-29T13:34:55.000ZisFt: falsename: Propyl cyclopentyl Pre-Final /1phc0: 232.765phc1: 0.3149427type: 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: 20relaxationTime: 1acquisitionTime: 0.0011856000000000034frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-29T13:34:55.000ZisFt: truename: Propyl cyclopentyl Pre-Final /1phc0: 232.765phc1: 0.3149427type: NMR SpectrumDECIM: 24aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.8432303422877789isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 500.13fieldStrength: 11.746350827011339numberOfScans: 8pulseSequence: zg30spectralWidth: 16.0213765034678numberOfPoints: 20relaxationTime: 1acquisitionTime: 0.0011856000000000034frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-29T14:05:31.000ZisFt: falsename: Propyl cyclopentyl Pre-Final /2phc0: 162.4932phc1: -392.7909type: 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: 13relaxationTime: 2acquisitionTime: 0.0001997999999999999frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-29T14:05:31.000ZisFt: truename: Propyl cyclopentyl Pre-Final /2phc0: 162.4932phc1: -392.7909type: NMR SpectrumDECIM: 6aqMod: 1isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 19.897394082732585isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 125.757789fieldStrength: 11.743848685759856numberOfScans: 512pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 13relaxationTime: 2acquisitionTime: 0.0001997999999999999frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C39H42BrNO4/c1-2-19-42-36-20-29-17-18-41-24-33-32(21-35(41)31(29)22-37(36)43-25-27-11-5-3-6-12-27)34(40)23-38(39(33)45-30-15-9-10-16-30)44-26-28-13-7-4-8-14-28/h3-8,11-14,20,22-23,30,35H,2,9-10,15-19,21,24-26H2,1H3/t35-/m0/s1
SMILES CCCOC1=C(OCC2=CC=CC=C2)C=C2C(=C1)CCN1CC3=C(OC4CCCC4)C(OCC4=CC=CC=C4)=CC(Br)=C3C[C@@H]21
InChI Key DITPAZYSGGCKHL-DHUJRADRSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p21.s129.d642
License URL
Source https://nmrxiv.org/D642
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-mol3697 (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 : 20 points

    relaxation time measurement : 1 seconds

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