Dataset

propyl hexyl final data.topspin.1d

This dataset contains NMR spectra obtained for the sample -propyl hexyl final data.topspindate: 2020-09-30T00:12:53.000ZisFt: falsename: propyl hexyl final data.topspin/1phc0: 234.7031phc1: -0.5221665type: NMR FIDDECIM: 24aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.00006240000000000018isComplex: 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: 37relaxationTime: 1acquisitionTime: 0.0022464000000000065frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-30T00:12:53.000ZisFt: truename: propyl hexyl final data.topspin/1phc0: 234.7031phc1: -0.5221665type: NMR SpectrumDECIM: 24aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.4450382362074389isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 500.13fieldStrength: 11.746350827011339numberOfScans: 8pulseSequence: zg30spectralWidth: 16.0213765034678numberOfPoints: 37relaxationTime: 1acquisitionTime: 0.0022464000000000065frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-30T00:24:32.000ZisFt: falsename: propyl hexyl final data.topspin/2phc0: 155.6169phc1: -381.0089type: 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: 128pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 19relaxationTime: 2acquisitionTime: 0.00029969999999999986frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-30T00:24:32.000ZisFt: truename: propyl hexyl final data.topspin/2phc0: 155.6169phc1: -381.0089type: NMR SpectrumDECIM: 6aqMod: 1isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 13.26492938848839isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 125.757789fieldStrength: 11.743848685759856numberOfScans: 128pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 19relaxationTime: 2acquisitionTime: 0.00029969999999999986frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Info

InChI	InChI=1S/C26H34BrNO4/c1-3-5-6-7-11-32-26-20-16-28-9-8-17-12-25(31-10-4-2)23(29)14-18(17)22(28)13-19(20)21(27)15-24(26)30/h12,14-15,22,29-30H,3-11,13,16H2,1-2H3/t22-/m0/s1
SMILES	CCCCCCOC1=C2CN3CCC4=CC(OCCC)=C(O)C=C4[C@@H]3CC2=C(Br)C=C1O
InChI Key	POVWSYSDQXIYKJ-QFIPXVFZSA-N

Data and Resources

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p21.s165.d714
License URL
Source	https://nmrxiv.org/D714
Version
Author	Namballa HK, Dorogan M, Gudipally AR, Okafor S, Gadhiya S, Harding WW.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:26:11.540954
MetadataModified	2024-09-23T09:27:22.645904
MetadataPublished	2023-11-23 22:29:51

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 : 128 scans nuclear magnetic resonance pulse sequence : zgpg Spectral Width : 238.768728992791 number of data points : 19 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
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