Dataset

Propyl pentyl Pre-final.1d

This dataset contains NMR spectra obtained for the sample -Propyl pentyl Pre-finaldate: 2020-09-28T22:55:17.000ZisFt: falsename: Propyl pentyl Pre-final/1phc0: 233.7718phc1: 1.930143type: 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: 51relaxationTime: 1acquisitionTime: 0.003120000000000009frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-28T22:55:17.000ZisFt: truename: Propyl pentyl Pre-final/1phc0: 233.7718phc1: 1.930143type: NMR SpectrumDECIM: 24aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.320427530069356isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 500.13fieldStrength: 11.746350827011339numberOfScans: 8pulseSequence: zg30spectralWidth: 16.0213765034678numberOfPoints: 51relaxationTime: 1acquisitionTime: 0.003120000000000009frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-29T00:57:15.000ZisFt: falsename: Propyl pentyl Pre-final/2phc0: 160.8648phc1: -396.085type: 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: 1024pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 14relaxationTime: 2acquisitionTime: 0.0002164499999999999frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-29T00:57:15.000ZisFt: truename: Propyl pentyl Pre-final/2phc0: 160.8648phc1: -396.085type: NMR SpectrumDECIM: 6aqMod: 1isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 18.36682530713777isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 125.757789fieldStrength: 11.743848685759856numberOfScans: 1024pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 14relaxationTime: 2acquisitionTime: 0.0002164499999999999frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Info

InChI	InChI=1S/C39H44BrNO4/c1-3-5-12-20-43-39-33-25-41-18-17-30-21-36(42-19-4-2)37(44-26-28-13-8-6-9-14-28)23-31(30)35(41)22-32(33)34(40)24-38(39)45-27-29-15-10-7-11-16-29/h6-11,13-16,21,23-24,35H,3-5,12,17-20,22,25-27H2,1-2H3/t35-/m0/s1
SMILES	CCCCCOC1=C2CN3CCC4=CC(OCCC)=C(OCC5=CC=CC=C5)C=C4[C@@H]3CC2=C(Br)C=C1OCC1=CC=CC=C1
InChI Key	UBCARPNYXZQCKV-DHUJRADRSA-N

Data and Resources

Propyl pentyl Pre-final.1dHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p21.s127.d639
License URL
Source	https://nmrxiv.org/D639
Version
Author	Namballa HK, Dorogan M, Gudipally AR, Okafor S, Gadhiya S, Harding WW.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:02:52.792111
MetadataModified	2024-09-23T09:31:15.150739
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 : 1024 scans nuclear magnetic resonance pulse sequence : zgpg Spectral Width : 238.768728992791 number of data points : 14 points relaxation time measurement : 2 seconds