Dataset

Hex-But-Des_Br[2]

This dataset contains NMR spectra obtained for the sample -Hex-But-Des_Brdate: 2020-09-12T00:47:29.000ZisFt: falsename: Hex-But-Des_Br/1phc0: 246.4623phc1: 5.408type: 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: 35relaxationTime: 1acquisitionTime: 0.0021216000000000065frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-12T00:47:29.000ZisFt: truename: Hex-But-Des_Br/1phc0: 246.4623phc1: 5.408type: NMR SpectrumDECIM: 24aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.47121695598434704isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 500.13fieldStrength: 11.746350827011339numberOfScans: 8pulseSequence: zg30spectralWidth: 16.0213765034678numberOfPoints: 35relaxationTime: 1acquisitionTime: 0.0021216000000000065frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-12T06:30:07.000ZisFt: falsename: Hex-But-Des_Br/2phc0: 161.4229phc1: -391.6978type: 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: 6144pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 6relaxationTime: 2acquisitionTime: 0.00008324999999999996frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-12T06:30:07.000ZisFt: truename: Hex-But-Des_Br/2phc0: 161.4229phc1: -391.6978type: NMR SpectrumDECIM: 6aqMod: 1isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 47.7537457985582isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 125.757789fieldStrength: 11.743848685759856numberOfScans: 6144pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 6relaxationTime: 2acquisitionTime: 0.00008324999999999996frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C27H37NO4/c1-3-5-7-8-14-31-26-16-20-11-12-28-18-22-19(15-23(28)21(20)17-25(26)30)9-10-24(29)27(22)32-13-6-4-2/h9-10,16-17,23,29-30H,3-8,11-15,18H2,1-2H3/t23-/m0/s1
SMILES CCCCCCOC1=C(O)C=C2C(=C1)CCN1CC3=C(OCCCC)C(O)=CC=C3C[C@@H]21
InChI Key OOMIAFXMQARGDX-QHCPKHFHSA-N
Exact Mass 439.600 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p21.s124.d635
License URL
Source https://nmrxiv.org/D635
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)-9-butoxy-3-hexoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
    • 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 : 6144 scans

    nuclear magnetic resonance pulse sequence : zgpg

    Spectral Width : 238.768728992791

    number of data points : 6 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL5414499 ChEMBL
    The data in this table is sourced from UniChem at EBI.