Dataset

Butyl Butyl PF[2]

This dataset contains NMR spectra obtained for the sample -Butyl Butyl PFdate: 2020-03-03T22:06:50.000ZisFt: falsename: Butyl Butyl PF/1phc0: 71.8phc1: 0type: NMR FIDDECIM: 1664aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 21nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.00004160000000002607isComplex: trueprobeName: Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)experiment: 1dgroupDelay: 76temperature: 298.2138spectrumSize: 65536baseFrequency: 600.13digitalFilter: 76fieldStrength: 14.095010340939984numberOfScans: 16pulseSequence: zg30spectralWidth: 20.0275882741182numberOfPoints: 43relaxationTime: 1acquisitionTime: 0.001747200000001095frequencyOffset: 3705.8020000131364originFrequency: 600.133705802pulseStrength90: 27932.96089385475experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-03-03T22:06:50.000ZisFt: truename: Butyl Butyl PF/1phc0: 71.8phc1: 0type: NMR SpectrumDECIM: 1664aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 21nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.4768473398599572isComplex: trueprobeName: Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)experiment: 1dgroupDelay: 76temperature: 298.2138spectrumSize: 65536baseFrequency: 600.13fieldStrength: 14.095010340939984numberOfScans: 16pulseSequence: zg30spectralWidth: 20.0275882741182numberOfPoints: 43relaxationTime: 1acquisitionTime: 0.001747200000001095frequencyOffset: 3705.8020000131364originFrequency: 600.133705802pulseStrength90: 27932.96089385475experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-08-27T02:50:43.000ZisFt: falsename: Butyl Butyl PF/2phc0: 140.1628phc1: -361.2type: 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: 3072pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 7relaxationTime: 2acquisitionTime: 0.00009989999999999995frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 21739.130434782608experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-08-27T02:50:43.000ZisFt: truename: Butyl Butyl PF/2phc0: 140.1628phc1: -361.2type: NMR SpectrumDECIM: 6aqMod: 1isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 39.79478816546517isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 125.757789fieldStrength: 11.743848685759856numberOfScans: 3072pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 7relaxationTime: 2acquisitionTime: 0.00009989999999999995frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 21739.130434782608experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C39H44BrNO4/c1-3-5-19-42-36-21-30-17-18-41-25-33-32(22-35(41)31(30)23-37(36)44-26-28-13-9-7-10-14-28)34(40)24-38(39(33)43-20-6-4-2)45-27-29-15-11-8-12-16-29/h7-16,21,23-24,35H,3-6,17-20,22,25-27H2,1-2H3/t35-/m0/s1
SMILES CCCCOC1=C(OCC2=CC=CC=C2)C=C2C(=C1)CCN1CC3=C(C[C@@H]21)C(Br)=CC(OCC1=CC=CC=C1)=C3OCCCC
InChI Key TWUQYZWNFVSPDX-DHUJRADRSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p21.s146.d674
License URL
Source https://nmrxiv.org/D674
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-mol4099 (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 : 3072 scans

    nuclear magnetic resonance pulse sequence : zgpg

    Spectral Width : 238.768728992791

    number of data points : 7 points

    relaxation time measurement : 2 seconds

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