Dataset

propyl_Noyori[1]

This dataset contains NMR spectra obtained for the sample -propyl_Noyoridate: 2020-02-06T05:14:06.000ZisFt: falsename: propyl_Noyori/1phc0: 156.0202phc1: -382.8628type: 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: 298.1spectrumSize: 32768baseFrequency: 125.757789digitalFilter: 59.08333333333333fieldStrength: 11.743848685759856numberOfScans: 5120pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 1relaxationTime: 2acquisitionTime: 0frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 21739.130434782608experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-02-06T05:14:06.000ZisFt: truename: propyl_Noyori/1phc0: 156.0202phc1: -382.8628type: 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: 298.1spectrumSize: 32768baseFrequency: 125.757789fieldStrength: 11.743848685759856numberOfScans: 5120pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 1relaxationTime: 2acquisitionTime: 0frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 21739.130434782608experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C33H34BrNO4/c1-2-15-37-32-18-25-13-14-35-29(27(25)19-33(32)39-22-24-11-7-4-8-12-24)16-26-17-30(36)31(20-28(26)34)38-21-23-9-5-3-6-10-23/h3-12,17-20,29,35-36H,2,13-16,21-22H2,1H3/t29-/m0/s1
SMILES CCCOC1=C(OCC2=CC=CC=C2)C=C2C(=C1)CCN[C@H]2CC1=CC(O)=C(OCC2=CC=CC=C2)C=C1Br
InChI Key SBLBWWJBZHEXJQ-LJAQVGFWSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p21.s125.d636
License URL
Source https://nmrxiv.org/D636
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-mol7428 (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 : 298.1 K

    magnetic field strength : 11.743848685759856 Tesla

    number of scans : 5120 scans

    nuclear magnetic resonance pulse sequence : zgpg

    Spectral Width : 238.768728992791

    number of data points : 1 points

    relaxation time measurement : 2 seconds

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