Dataset

Hexyl Pentyl des-Br.1d

This dataset contains NMR spectra obtained for the sample -Hexyl Pentyl des-Brdate: 2020-09-18T02:27:21.000ZisFt: falsename: Hexyl Pentyl des-Br/1phc0: 233.575phc1: 1.688118type: 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: 31relaxationTime: 1acquisitionTime: 0.0018720000000000056frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-18T02:27:21.000ZisFt: truename: Hexyl Pentyl des-Br/1phc0: 233.575phc1: 1.688118type: 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: 8pulseSequence: zg30spectralWidth: 16.0213765034678numberOfPoints: 31relaxationTime: 1acquisitionTime: 0.0018720000000000056frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-18T10:56:05.000ZisFt: falsename: Hexyl Pentyl des-Br/2phc0: 150.2969phc1: -389.1377type: 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: 5120pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 17relaxationTime: 2acquisitionTime: 0.00026639999999999986frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-18T10:56:05.000ZisFt: truename: Hexyl Pentyl des-Br/2phc0: 150.2969phc1: -389.1377type: NMR SpectrumDECIM: 6aqMod: 1isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 14.923045562049438isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 125.757789fieldStrength: 11.743848685759856numberOfScans: 5120pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 17relaxationTime: 2acquisitionTime: 0.00026639999999999986frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Info

InChI	InChI=1S/C28H39NO4/c1-3-5-7-9-14-32-27-17-21-12-13-29-19-23-20(16-24(29)22(21)18-26(27)31)10-11-25(30)28(23)33-15-8-6-4-2/h10-11,17-18,24,30-31H,3-9,12-16,19H2,1-2H3/t24-/m0/s1
SMILES	CCCCCCOC1=C(O)C=C2C(=C1)CCN1CC3=C(OCCCCC)C(O)=CC=C3C[C@@H]21
InChI Key	SLCUTXIBPDBQJC-DEOSSOPVSA-N

Data and Resources

Hexyl Pentyl des-Br.1dHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p21.s140.d663
License URL
Source	https://nmrxiv.org/D663
Version
Author	Namballa HK, Dorogan M, Gudipally AR, Okafor S, Gadhiya S, Harding WW.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:58:39.561277
MetadataModified	2024-09-23T09:30:35.309368
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 : 5120 scans nuclear magnetic resonance pulse sequence : zgpg Spectral Width : 238.768728992791 number of data points : 17 points relaxation time measurement : 2 seconds

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