Dataset

Hexyl Butyl Final[1]

This dataset contains NMR spectra obtained for the sample -Hexyl Butyl Finaldate: 2020-08-26T23:13:05.000ZisFt: falsename: Hexyl Butyl Final/1phc0: -60.2phc1: 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: 43relaxationTime: 1acquisitionTime: 0.001747200000001095frequencyOffset: 3705.8020000131364originFrequency: 600.133705802pulseStrength90: 27932.96089385475experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-08-26T23:13:05.000ZisFt: truename: Hexyl Butyl Final/1phc0: -60.2phc1: 0type: NMR SpectrumDECIM: 1664aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 21nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.4768473398599572isComplex: 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: 43relaxationTime: 1acquisitionTime: 0.001747200000001095frequencyOffset: 3705.8020000131364originFrequency: 600.133705802pulseStrength90: 27932.96089385475experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-08-27T01:51:59.000ZisFt: falsename: Hexyl Butyl Final/2phc0: 165.8884phc1: -75.4type: NMR FIDDECIM: 554.666666666667aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 20nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 0.000013866666666666662isComplex: trueprobeName: Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)experiment: 1dgroupDelay: 67.9918823242188temperature: 298.2138spectrumSize: 32768baseFrequency: 150.902809digitalFilter: 67.9918823242188fieldStrength: 14.092007892665164numberOfScans: 3072pulseSequence: zgpg30spectralWidth: 238.922571561323numberOfPoints: 31relaxationTime: 2acquisitionTime: 0.00041599999999999987frequencyOffset: 15089.09585899687originFrequency: 150.917898095859pulseStrength90: 18518.51851851852experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-08-27T01:51:59.000ZisFt: truename: Hexyl Butyl Final/2phc0: 165.8884phc1: -75.4type: NMR SpectrumDECIM: 554.666666666667aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 20nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 7.964085718710766isComplex: trueprobeName: Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)experiment: 1dgroupDelay: 67.9918823242188temperature: 298.2138spectrumSize: 32768baseFrequency: 150.902809fieldStrength: 14.092007892665164numberOfScans: 3072pulseSequence: zgpg30spectralWidth: 238.922571561323numberOfPoints: 31relaxationTime: 2acquisitionTime: 0.00041599999999999987frequencyOffset: 15089.09585899687originFrequency: 150.917898095859pulseStrength90: 18518.51851851852experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C27H36BrNO4/c1-3-5-7-8-12-32-26-13-18-9-10-29-17-21-20(14-23(29)19(18)15-24(26)30)22(28)16-25(31)27(21)33-11-6-4-2/h13,15-16,23,30-31H,3-12,14,17H2,1-2H3/t23-/m0/s1
SMILES CCCCCCOC1=C(O)C=C2C(=C1)CCN1CC3=C(OCCCC)C(O)=CC(Br)=C3C[C@@H]21
InChI Key SJWXAQHBAPRXPD-QHCPKHFHSA-N
Exact Mass 518.500 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p21.s168.d718
License URL
Source https://nmrxiv.org/D718
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)-12-bromo-9-butoxy-3-hexoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
    • 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 : 43 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL5412881 ChEMBL
    The data in this table is sourced from UniChem at EBI.