Dataset

hexyl butyl pre final.1d

This dataset contains NMR spectra obtained for the sample -hexyl butyl pre finaldate: 2020-08-26T17:09:26.000ZisFt: falsename: hexyl butyl pre final/1phc0: -50.42phc1: 0type: NMR FIDDECIM: 1664aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 21nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.00004160000000002606isComplex: trueprobeName: Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)experiment: 1dgroupDelay: 76temperature: 298.2138spectrumSize: 65536baseFrequency: 600.13digitalFilter: 76fieldStrength: 14.095010340939984numberOfScans: 16pulseSequence: zg30spectralWidth: 20.0275882741182numberOfPoints: 49relaxationTime: 1acquisitionTime: 0.001996800000001251frequencyOffset: 3705.8020000131364originFrequency: 600.133705802pulseStrength90: 27932.96089385475experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-08-26T17:09:26.000ZisFt: truename: hexyl butyl pre final/1phc0: -50.42phc1: 0type: NMR SpectrumDECIM: 1664aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 21nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.41724142237746253isComplex: trueprobeName: Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)experiment: 1dgroupDelay: 76temperature: 298.2138spectrumSize: 65536baseFrequency: 600.13fieldStrength: 14.095010340939984numberOfScans: 16pulseSequence: zg30spectralWidth: 20.0275882741182numberOfPoints: 49relaxationTime: 1acquisitionTime: 0.001996800000001251frequencyOffset: 3705.8020000131364originFrequency: 600.133705802pulseStrength90: 27932.96089385475experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-08-26T18:07:21.000ZisFt: falsename: hexyl butyl pre final/2phc0: 164.6259phc1: -71.3type: NMR FIDDECIM: 554.666666666667aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 20nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 0.000013866666666666662isComplex: trueprobeName: Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)experiment: 1dgroupDelay: 67.9918823242188temperature: 298.2138spectrumSize: 32768baseFrequency: 150.902809digitalFilter: 67.9918823242188fieldStrength: 14.092007892665164numberOfScans: 1024pulseSequence: zgpg30spectralWidth: 238.922571561323numberOfPoints: 14relaxationTime: 2acquisitionTime: 0.0001802666666666666frequencyOffset: 15089.09585899687originFrequency: 150.917898095859pulseStrength90: 18518.51851851852experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-08-26T18:07:21.000ZisFt: truename: hexyl butyl pre final/2phc0: 164.6259phc1: -71.3type: NMR SpectrumDECIM: 554.666666666667aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 20nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 18.378659350871isComplex: trueprobeName: Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO)experiment: 1dgroupDelay: 67.9918823242188temperature: 298.2138spectrumSize: 32768baseFrequency: 150.902809fieldStrength: 14.092007892665164numberOfScans: 1024pulseSequence: zgpg30spectralWidth: 238.922571561323numberOfPoints: 14relaxationTime: 2acquisitionTime: 0.0001802666666666666frequencyOffset: 15089.09585899687originFrequency: 150.917898095859pulseStrength90: 18518.51851851852experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Info

InChI	InChI=1S/C41H48BrNO4/c1-3-5-7-14-22-44-38-23-32-19-20-43-27-35-34(24-37(43)33(32)25-39(38)46-28-30-15-10-8-11-16-30)36(42)26-40(41(35)45-21-6-4-2)47-29-31-17-12-9-13-18-31/h8-13,15-18,23,25-26,37H,3-7,14,19-22,24,27-29H2,1-2H3/t37-/m0/s1
SMILES	CCCCCCOC1=C(OCC2=CC=CC=C2)C=C2C(=C1)CCN1CC3=C(C[C@@H]21)C(Br)=CC(OCC1=CC=CC=C1)=C3OCCCC
InChI Key	HGSCMIPAYAQLEB-QNGWXLTQSA-N

Data and Resources

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p21.s151.d684
License URL
Source	https://nmrxiv.org/D684
Version
Author	Namballa HK, Dorogan M, Gudipally AR, Okafor S, Gadhiya S, Harding WW.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:01:29.084159
MetadataModified	2024-09-23T09:31:04.527665
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 : Z8654_0008 (PH QXI 600S3 H/P-C/N-D-05 Z BTO) Temperature : 298.2138 K magnetic field strength : 14.092007892665164 Tesla number of scans : 1024 scans nuclear magnetic resonance pulse sequence : zgpg30 Spectral Width : 238.922571561323 number of data points : 14 points relaxation time measurement : 2 seconds

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