Dataset

Propyl Hexyl Des Br data.topspin[1]

This dataset contains NMR spectra obtained for the sample -Propyl Hexyl Des Br data.topspindate: 2020-10-02T21:18:56.000ZisFt: falsename: Propyl Hexyl Des Br data.topspin/1phc0: 245.606phc1: -10.44524type: 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: 50relaxationTime: 1acquisitionTime: 0.0030576000000000093frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-10-02T21:18:56.000ZisFt: truename: Propyl Hexyl Des Br data.topspin/1phc0: 245.606phc1: -10.44524type: NMR SpectrumDECIM: 24aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.3269668674177102isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 500.13fieldStrength: 11.746350827011339numberOfScans: 8pulseSequence: zg30spectralWidth: 16.0213765034678numberOfPoints: 50relaxationTime: 1acquisitionTime: 0.0030576000000000093frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-10-02T23:45:13.000ZisFt: falsename: Propyl Hexyl Des Br data.topspin/2phc0: -183.7584phc1: -415.4899type: 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: 298.6spectrumSize: 32768baseFrequency: 125.757789digitalFilter: 59.08333333333333fieldStrength: 11.743848685759856numberOfScans: 1024pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 1relaxationTime: 2acquisitionTime: 0frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-10-02T23:45:13.000ZisFt: truename: Propyl Hexyl Des Br data.topspin/2phc0: -183.7584phc1: -415.4899type: 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: 298.6spectrumSize: 32768baseFrequency: 125.757789fieldStrength: 11.743848685759856numberOfScans: 1024pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 1relaxationTime: 2acquisitionTime: 0frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C26H35NO4/c1-3-5-6-7-13-31-26-21-17-27-11-10-19-15-25(30-12-4-2)24(29)16-20(19)22(27)14-18(21)8-9-23(26)28/h8-9,15-16,22,28-29H,3-7,10-14,17H2,1-2H3/t22-/m0/s1
SMILES CCCCCCOC1=C2CN3CCC4=CC(OCCC)=C(O)C=C4[C@@H]3CC2=CC=C1O
InChI Key VGIIDBWOPSJFIE-QFIPXVFZSA-N
Exact Mass 425.600 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p21.s164.d713
License URL
Source https://nmrxiv.org/D713
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
  • (13aS)-9-hexoxy-3-propoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
    • 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 : 50 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL5420515 ChEMBL
    The data in this table is sourced from UniChem at EBI.