Dataset

Propyl Pentyl Des Br.topspin[2]

This dataset contains NMR spectra obtained for the sample -Propyl Pentyl Des Br.topspindate: 2020-10-02T21:15:06.000ZisFt: falsename: Propyl Pentyl Des Br.topspin/1phc0: 236.7249phc1: 0type: 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: 298.3spectrumSize: 32768baseFrequency: 500.13digitalFilter: 70.16666666666667fieldStrength: 11.746350827011339numberOfScans: 8pulseSequence: zg30spectralWidth: 16.0213765034678numberOfPoints: 19relaxationTime: 1acquisitionTime: 0.0011232000000000032frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-10-02T21:15:06.000ZisFt: truename: Propyl Pentyl Des Br.topspin/1phc0: 236.7249phc1: 0type: NMR SpectrumDECIM: 24aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.8900764724148778isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.3spectrumSize: 32768baseFrequency: 500.13fieldStrength: 11.746350827011339numberOfScans: 8pulseSequence: zg30spectralWidth: 16.0213765034678numberOfPoints: 19relaxationTime: 1acquisitionTime: 0.0011232000000000032frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-10-02T22:45:49.000ZisFt: falsename: Propyl Pentyl Des Br.topspin/2phc0: 155.2355phc1: -384.7324type: 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: 298.3spectrumSize: 32768baseFrequency: 125.757789digitalFilter: 59.08333333333333fieldStrength: 11.743848685759856numberOfScans: 1024pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 11relaxationTime: 2acquisitionTime: 0.00016649999999999993frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-10-02T22:45:49.000ZisFt: truename: Propyl Pentyl Des Br.topspin/2phc0: 155.2355phc1: -384.7324type: NMR SpectrumDECIM: 6aqMod: 1isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 23.8768728992791isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.3spectrumSize: 32768baseFrequency: 125.757789fieldStrength: 11.743848685759856numberOfScans: 1024pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 11relaxationTime: 2acquisitionTime: 0.00016649999999999993frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-10-02T23:55:50.000ZisFt: falsename: Propyl Pentyl Des Br.topspin/3phc0: 153.2116phc1: -382.8341type: 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: 298.6spectrumSize: 32768baseFrequency: 125.757789digitalFilter: 59.08333333333333fieldStrength: 11.743848685759856numberOfScans: 128pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 2relaxationTime: 2acquisitionTime: 0.00001664999999999999frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 3acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-10-02T23:55:50.000ZisFt: truename: Propyl Pentyl Des Br.topspin/3phc0: 153.2116phc1: -382.8341type: NMR SpectrumDECIM: 6aqMod: 1isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 238.768728992791isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.6spectrumSize: 32768baseFrequency: 125.757789fieldStrength: 11.743848685759856numberOfScans: 128pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 2relaxationTime: 2acquisitionTime: 0.00001664999999999999frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 3acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C25H33NO4/c1-3-5-6-12-30-25-20-16-26-10-9-18-14-24(29-11-4-2)23(28)15-19(18)21(26)13-17(20)7-8-22(25)27/h7-8,14-15,21,27-28H,3-6,9-13,16H2,1-2H3/t21-/m0/s1
SMILES CCCCCOC1=C2CN3CCC4=CC(OCCC)=C(O)C=C4[C@@H]3CC2=CC=C1O
InChI Key CIQIXAAZIFEHQC-NRFANRHFSA-N
Exact Mass 411.500 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p21.s116.d612
License URL
Source https://nmrxiv.org/D612
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-pentoxy-3-propoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
    • 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 : 298.3 K

    magnetic field strength : 11.743848685759856 Tesla

    number of scans : 1024 scans

    nuclear magnetic resonance pulse sequence : zgpg

    Spectral Width : 238.768728992791

    number of data points : 11 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL5409939 ChEMBL
    The data in this table is sourced from UniChem at EBI.