Dataset

Hexyl Ethyl.1d

This dataset contains NMR spectra obtained for the sample -Hexyl Ethyldate: 2020-09-04T23:04:45.000ZisFt: falsename: Hexyl Ethyl/1phc0: 252.9886phc1: 2.619266type: 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: 14relaxationTime: 1acquisitionTime: 0.0008112000000000024frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-04T23:04:45.000ZisFt: truename: Hexyl Ethyl/1phc0: 252.9886phc1: 2.619266type: NMR SpectrumDECIM: 24aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 1.2324135771898308isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 500.13fieldStrength: 11.746350827011339numberOfScans: 8pulseSequence: zg30spectralWidth: 16.0213765034678numberOfPoints: 14relaxationTime: 1acquisitionTime: 0.0008112000000000024frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-04T23:14:23.000ZisFt: falsename: Hexyl Ethyl/2phc0: 248.4145phc1: 7.225891type: 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: 32pulseSequence: zg30spectralWidth: 16.0213765034678numberOfPoints: 31relaxationTime: 1acquisitionTime: 0.0018720000000000056frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-04T23:14:23.000ZisFt: truename: Hexyl Ethyl/2phc0: 248.4145phc1: 7.225891type: NMR SpectrumDECIM: 24aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.5340458834489267isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 500.13fieldStrength: 11.746350827011339numberOfScans: 32pulseSequence: zg30spectralWidth: 16.0213765034678numberOfPoints: 31relaxationTime: 1acquisitionTime: 0.0018720000000000056frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-05T01:08:28.000ZisFt: falsename: Hexyl Ethyl/3phc0: 167.2448phc1: -382.1373type: 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: 2048pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 2relaxationTime: 2acquisitionTime: 0.00001664999999999999frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 3acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-05T01:08:28.000ZisFt: truename: Hexyl Ethyl/3phc0: 167.2448phc1: -382.1373type: NMR SpectrumDECIM: 6aqMod: 1isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 238.768728992791isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 125.757789fieldStrength: 11.743848685759856numberOfScans: 2048pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 2relaxationTime: 2acquisitionTime: 0.00001664999999999999frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 3acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Info

InChI	InChI=1S/C25H32BrNO4/c1-3-5-6-7-10-31-24-11-16-8-9-27-15-19-18(12-21(27)17(16)13-22(24)28)20(26)14-23(29)25(19)30-4-2/h11,13-14,21,28-29H,3-10,12,15H2,1-2H3/t21-/m0/s1
SMILES	CCCCCCOC1=C(O)C=C2C(=C1)CCN1CC3=C(OCC)C(O)=CC(Br)=C3C[C@@H]21
InChI Key	GFZVUTOOLYYAOX-NRFANRHFSA-N

Data and Resources

Hexyl Ethyl.1dHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p21.s118.d618
License URL
Source	https://nmrxiv.org/D618
Version
Author	Namballa HK, Dorogan M, Gudipally AR, Okafor S, Gadhiya S, Harding WW.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:58:11.206826
MetadataModified	2024-09-23T09:30:35.866976
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 : 2048 scans nuclear magnetic resonance pulse sequence : zgpg Spectral Width : 238.768728992791 number of data points : 2 points relaxation time measurement : 2 seconds