Dataset

Hexyl hexyl.1d

This dataset contains NMR spectra obtained for the sample -Hexyl hexyldate: 2020-09-11T16:56:49.000ZisFt: falsename: Hexyl hexyl/1phc0: -86.05504phc1: 1.031189type: 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: 19relaxationTime: 1acquisitionTime: 0.0011232000000000032frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-11T16:56:49.000ZisFt: truename: Hexyl hexyl/1phc0: -86.05504phc1: 1.031189type: NMR SpectrumDECIM: 24aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.8900764724148778isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 500.13fieldStrength: 11.746350827011339numberOfScans: 8pulseSequence: zg30spectralWidth: 16.0213765034678numberOfPoints: 19relaxationTime: 1acquisitionTime: 0.0011232000000000032frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 1acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-14T17:00:58.000ZisFt: falsename: Hexyl hexyl/2phc0: 249.3053phc1: -0.9070663type: 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: 4relaxationTime: 1acquisitionTime: 0.00018720000000000057frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-14T17:00:58.000ZisFt: truename: Hexyl hexyl/2phc0: 249.3053phc1: -0.9070663type: NMR SpectrumDECIM: 24aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 12nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 5.340458834489266isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 500.13fieldStrength: 11.746350827011339numberOfScans: 8pulseSequence: zg30spectralWidth: 16.0213765034678numberOfPoints: 4relaxationTime: 1acquisitionTime: 0.00018720000000000057frequencyOffset: 3088.5074780258037originFrequency: 500.133088507478pulseStrength90: 26315.78947368421experimentNumber: 2acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-11T18:31:23.000ZisFt: falsename: Hexyl hexyl/3phc0: 153.5325phc1: -375.5type: 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: 128pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 36relaxationTime: 2acquisitionTime: 0.0005827499999999997frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 3acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2020-09-11T18:31:23.000ZisFt: truename: Hexyl hexyl/3phc0: 153.5325phc1: -375.5type: NMR SpectrumDECIM: 6aqMod: 1isFid: falsetdOff: 0title: Parameter file, TopSpin 3.6.1DSPFVS: 10nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 6.821963685508314isComplex: trueprobeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003experiment: 1dgroupDelay: -1temperature: 298.2spectrumSize: 32768baseFrequency: 125.757789fieldStrength: 11.743848685759856numberOfScans: 128pulseSequence: zgpgspectralWidth: 238.768728992791numberOfPoints: 36relaxationTime: 2acquisitionTime: 0.0005827499999999997frequencyOffset: 12575.304853001511originFrequency: 125.770364304853pulseStrength90: 16666.666666666668experimentNumber: 3acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Info

molecular Image
InChI InChI=1S/C29H40BrNO4/c1-3-5-7-9-13-34-28-15-20-11-12-31-19-23-22(16-25(31)21(20)17-26(28)32)24(30)18-27(33)29(23)35-14-10-8-6-4-2/h15,17-18,25,32-33H,3-14,16,19H2,1-2H3/t25-/m0/s1
SMILES CCCCCCOC1=C(O)C=C2C(=C1)CCN1CC3=C(OCCCCCC)C(O)=CC(Br)=C3C[C@@H]21
InChI Key PVXJKZIZVPZHDE-VWLOTQADSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p21.s148.d678
License URL
Source https://nmrxiv.org/D678
Version
Author Namballa HK, Dorogan M, Gudipally AR, Okafor S, Gadhiya S, Harding WW.
Maintainer
Language english
MetadataCreated 2024-04-22T15:56:31.614354
MetadataModified 2024-09-23T09:30:28.683491
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 : 128 scans

nuclear magnetic resonance pulse sequence : zgpg

Spectral Width : 238.768728992791

number of data points : 36 points

relaxation time measurement : 2 seconds

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