Dataset

Hexyl pentyl prefinal[1]

This dataset contains NMR spectra obtained for the sample -Hexyl pentyl prefinaldate: 2020-08-31T20:36:56.000ZisFt: falsename: Hexyl pentyl prefinal/1phc0: 116.58phc1: 0type: NMR FIDDECIM: 1664aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 21fnMode: undefinednucleus: 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: 12relaxationTime: 1acquisitionTime: 0.0004576000000002868frequencyOffset: 3705.8020000131364originFrequency: 600.133705802pulseStrength90: 27932.96089385475experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C42H50BrNO4/c1-3-5-7-15-22-45-39-24-33-20-21-44-28-36-35(25-38(44)34(33)26-40(39)47-29-31-16-10-8-11-17-31)37(43)27-41(42(36)46-23-14-6-4-2)48-30-32-18-12-9-13-19-32/h8-13,16-19,24,26-27,38H,3-7,14-15,20-23,25,28-30H2,1-2H3/t38-/m0/s1
SMILES CCCCCCOC1=C(OCC2=CC=CC=C2)C=C2C(=C1)CCN1CC3=C(C[C@@H]21)C(Br)=CC(OCC1=CC=CC=C1)=C3OCCCCC
InChI Key LAOJHVQNDLAHFY-LHEWISCISA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p21.s119.d620
License URL
Source https://nmrxiv.org/D620
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-mol4616 (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 : 12 points

    relaxation time measurement : 1 seconds

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