Dataset

Propyl Butyl Pre-Final.1d

This dataset contains NMR spectra obtained for the sample -Propyl Butyl Pre-Finaldate: 2020-09-29T13:00:25.000ZisFt: falsename: Propyl Butyl Pre-Final/1phc0: 232.1958phc1: 1.907955type: 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: 2020-09-29T13:00:25.000ZisFt: truename: Propyl Butyl Pre-Final/1phc0: 232.1958phc1: 1.907955type: 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: 2020-09-29T13:31:00.000ZisFt: falsename: Propyl Butyl Pre-Final/2phc0: 151.9512phc1: -380.8406type: 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: 512pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 11relaxationTime: 2acquisitionTime: 0.00016649999999999993frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-29T13:31:00.000ZisFt: truename: Propyl Butyl Pre-Final/2phc0: 151.9512phc1: -380.8406type: NMR SpectrumDECIM: 6aqMod: 1isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 23.8768728992791isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 125.757789fieldStrength: 11.743848685759856numberOfScans: 512pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 11relaxationTime: 2acquisitionTime: 0.00016649999999999993frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Info

InChI	InChI=1S/C38H42BrNO4/c1-3-5-19-42-38-32-24-40-17-16-29-20-35(41-18-4-2)36(43-25-27-12-8-6-9-13-27)22-30(29)34(40)21-31(32)33(39)23-37(38)44-26-28-14-10-7-11-15-28/h6-15,20,22-23,34H,3-5,16-19,21,24-26H2,1-2H3/t34-/m0/s1
SMILES	CCCCOC1=C2CN3CCC4=CC(OCCC)=C(OCC5=CC=CC=C5)C=C4[C@@H]3CC2=C(Br)C=C1OCC1=CC=CC=C1
InChI Key	CYSLTUAOQSOTJP-UMSFTDKQSA-N

Data and Resources

Propyl Butyl Pre-Final.1dHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p21.s149.d680
License URL
Source	https://nmrxiv.org/D680
Version
Author	Namballa HK, Dorogan M, Gudipally AR, Okafor S, Gadhiya S, Harding WW.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:25:36.829037
MetadataModified	2024-09-23T09:27:17.778929
MetadataPublished	2023-11-23 22:29:51

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003 Temperature : 298.2 K magnetic field strength : 11.746350827011339 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 16.0213765034678 number of data points : 35 points relaxation time measurement : 1 seconds

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