Dataset

Propyl ethyl final dried data.topspin.1d

This dataset contains NMR spectra obtained for the sample -Propyl ethyl final dried data.topspindate: 2020-10-01T23:56:18.000ZisFt: falsename: Propyl ethyl final dried data.topspin/1phc0: 232.5735phc1: 2.639614type: NMR FIDDECIM: 24aqMod: 3isFid: truetdOff: 0title: Parameter file, TOPSPIN Version 1.3DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.00006240000000000019isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.4spectrumSize: 32768baseFrequency: 500.13digitalFilter: 70.16666666666667fieldStrength: 11.746350827011339numberOfScans: 8pulseSequence: zg30spectralWidth: 16.0213765034678numberOfPoints: 32768relaxationTime: 1acquisitionTime: 2.044660800000006frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-10-01T23:56:18.000ZisFt: truename: Propyl ethyl final dried data.topspin/1phc0: 232.5735phc1: 2.639614type: NMR SpectrumDECIM: 24aqMod: 3isFid: falsetdOff: 0title: Parameter file, TOPSPIN Version 1.3DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.0004889485306396007isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.4spectrumSize: 32768baseFrequency: 500.13fieldStrength: 11.746350827011339numberOfScans: 8pulseSequence: zg30spectralWidth: 16.0213765034678numberOfPoints: 32768relaxationTime: 1acquisitionTime: 2.044660800000006frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-10-02T00:20:35.000ZisFt: falsename: Propyl ethyl final dried data.topspin/3phc0: 145.4491phc1: -366.7315type: NMR FIDDECIM: 6aqMod: 1isFid: truetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: nullisComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.4spectrumSize: 32768baseFrequency: 125.757789digitalFilter: 59.08333333333333fieldStrength: 11.743848685759856numberOfScans: 128pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 1relaxationTime: 2acquisitionTime: 0frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 3acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-10-02T00:20:35.000ZisFt: truename: Propyl ethyl final dried data.topspin/3phc0: 145.4491phc1: -366.7315type: NMR SpectrumDECIM: 6aqMod: 1isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: nullisComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.4spectrumSize: 32768baseFrequency: 125.757789fieldStrength: 11.743848685759856numberOfScans: 128pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 1relaxationTime: 2acquisitionTime: 0frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 3acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Info

InChI	InChI=1S/C22H26BrNO4/c1-3-7-28-21-8-13-5-6-24-12-16-15(9-18(24)14(13)10-19(21)25)17(23)11-20(26)22(16)27-4-2/h8,10-11,18,25-26H,3-7,9,12H2,1-2H3/t18-/m0/s1
SMILES	CCCOC1=C(O)C=C2C(=C1)CCN1CC3=C(OCC)C(O)=CC(Br)=C3C[C@@H]21
InChI Key	BGGURFWLEHSLEY-SFHVURJKSA-N
Molecular Formula	C22H26BrNO4
Exact Mass	448.300 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p21.s128.d641
License URL
Source	https://nmrxiv.org/D641
Version
Author	Namballa HK, Dorogan M, Gudipally AR, Okafor S, Gadhiya S, Harding WW.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:59:54.633512
MetadataModified	2024-09-23T09:30:51.495494
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 : 298.4 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 : 1 points relaxation time measurement : 2 seconds