Dataset

propyl PS data[6]

This dataset contains NMR spectra obtained for the sample -propyl PS datadate: 2020-02-12T17:07:42.000ZisFt: falsename: propyl PS data/1phc0: -58.97128phc1: -102.404type: 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: deptgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 125.757789digitalFilter: 59.08333333333333fieldStrength: 11.743848685759856numberOfScans: 64pulseSequence: dept135spectralWidth: 238.768728992791numberOfPoints: 3relaxationTime: 2acquisitionTime: 0.00003329999999999998frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 21739.130434782608experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-02-12T17:07:42.000ZisFt: truename: propyl PS data/1phc0: -58.97128phc1: -102.404type: NMR SpectrumDECIM: 6aqMod: 1isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 119.3843644963955isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: deptgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 125.757789fieldStrength: 11.743848685759856numberOfScans: 64pulseSequence: dept135spectralWidth: 238.768728992791numberOfPoints: 3relaxationTime: 2acquisitionTime: 0.00003329999999999998frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 21739.130434782608experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-02-20T05:42:48.000ZisFt: falsename: propyl PS data/2phc0: 145.589phc1: -370.4142type: 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: 298.1spectrumSize: 32768baseFrequency: 125.757789digitalFilter: 59.08333333333333fieldStrength: 11.743848685759856numberOfScans: 5120pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 49relaxationTime: 2acquisitionTime: 0.0007991999999999996frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 21739.130434782608experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-02-20T05:42:48.000ZisFt: truename: propyl PS data/2phc0: 145.589phc1: -370.4142type: NMR SpectrumDECIM: 6aqMod: 1isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 4.974348520683146isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.1spectrumSize: 32768baseFrequency: 125.757789fieldStrength: 11.743848685759856numberOfScans: 5120pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 49relaxationTime: 2acquisitionTime: 0.0007991999999999996frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 21739.130434782608experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-29T14:44:12.000ZisFt: falsename: propyl PS data/3phc0: 232.9942phc1: -0.2123807type: 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: 31relaxationTime: 1acquisitionTime: 0.0018720000000000056frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 3acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-29T14:44:12.000ZisFt: truename: propyl PS data/3phc0: 232.9942phc1: -0.2123807type: NMR SpectrumDECIM: 24aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.5340458834489267isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 500.13fieldStrength: 11.746350827011339numberOfScans: 8pulseSequence: zg30spectralWidth: 16.0213765034678numberOfPoints: 31relaxationTime: 1acquisitionTime: 0.0018720000000000056frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 3acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-29T15:42:38.000ZisFt: falsename: propyl PS data/4phc0: 152.7889phc1: -382.5007type: 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: 1024pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 17relaxationTime: 2acquisitionTime: 0.00026639999999999986frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 4acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-29T15:42:38.000ZisFt: truename: propyl PS data/4phc0: 152.7889phc1: -382.5007type: NMR SpectrumDECIM: 6aqMod: 1isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 14.923045562049438isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 125.757789fieldStrength: 11.743848685759856numberOfScans: 1024pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 17relaxationTime: 2acquisitionTime: 0.00026639999999999986frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 4acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-29T14:44:12.000ZisFt: falsename: propyl PS data/5phc0: 232.9942phc1: -0.2123807type: 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: 31relaxationTime: 1acquisitionTime: 0.0018720000000000056frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 5acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-29T14:44:12.000ZisFt: truename: propyl PS data/5phc0: 232.9942phc1: -0.2123807type: NMR SpectrumDECIM: 24aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.5340458834489267isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 500.13fieldStrength: 11.746350827011339numberOfScans: 8pulseSequence: zg30spectralWidth: 16.0213765034678numberOfPoints: 31relaxationTime: 1acquisitionTime: 0.0018720000000000056frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 5acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-29T15:42:38.000ZisFt: falsename: propyl PS data/6phc0: 152.7889phc1: -382.5007type: 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: 1024pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 17relaxationTime: 2acquisitionTime: 0.00026639999999999986frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 6acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-29T15:42:38.000ZisFt: truename: propyl PS data/6phc0: 152.7889phc1: -382.5007type: NMR SpectrumDECIM: 6aqMod: 1isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 14.923045562049438isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 125.757789fieldStrength: 11.743848685759856numberOfScans: 1024pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 17relaxationTime: 2acquisitionTime: 0.00026639999999999986frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 6acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-02-06T11:48:17.000ZisFt: falsename: propyl PS data/7phc0: 139.9354phc1: -360.0871type: 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: 7168pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 36relaxationTime: 2acquisitionTime: 0.0005827499999999997frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 21739.130434782608experimentNumber: 7acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-02-06T11:48:17.000ZisFt: truename: propyl PS data/7phc0: 139.9354phc1: -360.0871type: NMR SpectrumDECIM: 6aqMod: 1isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 6.821963685508314isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 125.757789fieldStrength: 11.743848685759856numberOfScans: 7168pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 36relaxationTime: 2acquisitionTime: 0.0005827499999999997frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 21739.130434782608experimentNumber: 7acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C34H34BrNO4/c1-2-15-38-31-16-25-13-14-36-20-28-27(29(35)19-33(34(28)37)40-22-24-11-7-4-8-12-24)17-30(36)26(25)18-32(31)39-21-23-9-5-3-6-10-23/h3-12,16,18-19,30,37H,2,13-15,17,20-22H2,1H3/t30-/m0/s1
SMILES CCCOC1=C(OCC2=CC=CC=C2)C=C2C(=C1)CCN1CC3=C(C[C@@H]21)C(Br)=CC(OCC1=CC=CC=C1)=C3O
InChI Key CGPVIBFVRDYHKA-PMERELPUSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p21.s112.d592
License URL
Source https://nmrxiv.org/D592
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-mol4883 (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 : 1024 scans

    nuclear magnetic resonance pulse sequence : zgpg

    Spectral Width : 238.768728992791

    number of data points : 17 points

    relaxation time measurement : 2 seconds

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