Dataset

butyl PC success[3]

This dataset contains NMR spectra obtained for the sample -butyl PC successdate: 2020-02-28T17:15:17.000ZisFt: falsename: butyl PC success/3phc0: 213.72phc1: 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: 64relaxationTime: 1acquisitionTime: 0.0026208000000016423frequencyOffset: 3705.8020000131364originFrequency: 600.133705802pulseStrength90: 27932.96089385475experimentNumber: 3acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-02-28T17:15:17.000ZisFt: truename: butyl PC success/3phc0: 213.72phc1: 0type: NMR SpectrumDECIM: 1664aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 21nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.3178982265733048isComplex: 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: 64relaxationTime: 1acquisitionTime: 0.0026208000000016423frequencyOffset: 3705.8020000131364originFrequency: 600.133705802pulseStrength90: 27932.96089385475experimentNumber: 3acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C35H36BrNO4/c1-2-3-16-39-32-17-26-14-15-37-21-29-28(30(36)20-34(35(29)38)41-23-25-12-8-5-9-13-25)18-31(37)27(26)19-33(32)40-22-24-10-6-4-7-11-24/h4-13,17,19-20,31,38H,2-3,14-16,18,21-23H2,1H3/t31-/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)=C3O
InChI Key CGMBXCFLOYQFKR-HKBQPEDESA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p21.s115.d611
License URL
Source https://nmrxiv.org/D611
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-mol5369 (Unknown Molecule)
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)

    Temperature : 298.2138 K

    magnetic field strength : 14.095010340939984 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 20.0275882741182

    number of data points : 64 points

    relaxation time measurement : 1 seconds

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