Dataset

Hexyl Butyl Final.1d

This dataset contains NMR spectra obtained for the sample -Hexyl Butyl Finaldate: 2020-08-26T23:13:05.000ZisFt: falsename: Hexyl Butyl Final/1phc0: -60.2phc1: 0type: NMR FIDDECIM: 1664aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 21nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.00004160000000002607isComplex: 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: 43relaxationTime: 1acquisitionTime: 0.001747200000001095frequencyOffset: 3705.8020000131364originFrequency: 600.133705802pulseStrength90: 27932.96089385475experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-08-26T23:13:05.000ZisFt: truename: Hexyl Butyl Final/1phc0: -60.2phc1: 0type: NMR SpectrumDECIM: 1664aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 21nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.4768473398599572isComplex: 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: 43relaxationTime: 1acquisitionTime: 0.001747200000001095frequencyOffset: 3705.8020000131364originFrequency: 600.133705802pulseStrength90: 27932.96089385475experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-08-27T01:51:59.000ZisFt: falsename: Hexyl Butyl Final/2phc0: 165.8884phc1: -75.4type: 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: 3072pulseSequence: zgpg30spectralWidth: 238.922571561323numberOfPoints: 31relaxationTime: 2acquisitionTime: 0.00041599999999999987frequencyOffset: 15089.09585899687originFrequency: 150.917898095859pulseStrength90: 18518.51851851852experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-08-27T01:51:59.000ZisFt: truename: Hexyl Butyl Final/2phc0: 165.8884phc1: -75.4type: NMR SpectrumDECIM: 554.666666666667aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 20nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 7.964085718710766isComplex: 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: 3072pulseSequence: zgpg30spectralWidth: 238.922571561323numberOfPoints: 31relaxationTime: 2acquisitionTime: 0.00041599999999999987frequencyOffset: 15089.09585899687originFrequency: 150.917898095859pulseStrength90: 18518.51851851852experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Info

InChI	InChI=1S/C27H36BrNO4/c1-3-5-7-8-12-32-26-13-18-9-10-29-17-21-20(14-23(29)19(18)15-24(26)30)22(28)16-25(31)27(21)33-11-6-4-2/h13,15-16,23,30-31H,3-12,14,17H2,1-2H3/t23-/m0/s1
SMILES	CCCCCCOC1=C(O)C=C2C(=C1)CCN1CC3=C(OCCCC)C(O)=CC(Br)=C3C[C@@H]21
InChI Key	SJWXAQHBAPRXPD-QHCPKHFHSA-N

Data and Resources

Hexyl Butyl Final.1dHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p21.s168.d719
License URL
Source	https://nmrxiv.org/D719
Version
Author	Namballa HK, Dorogan M, Gudipally AR, Okafor S, Gadhiya S, Harding WW.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:59:14.767511
MetadataModified	2024-09-23T09:30:49.300470
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 : 3072 scans nuclear magnetic resonance pulse sequence : zgpg30 Spectral Width : 238.922571561323 number of data points : 31 points relaxation time measurement : 2 seconds