Dataset

compound 6[6]

This dataset contains NMR spectra obtained for the sample -compound 6 date: 2020-11-18T14:47:16.000Z isFt: false name: compound 6/1 phc0: -44.55221 phc1: -17.59124 type: NMR FID DECIM: 3080 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.00007700000000000015 isComplex: true probeName: 5 mm BBI 1H-BB/2H Z-GRD Z8107/0058 experiment: 1d groupDelay: 67.985595703125 temperature: 298.0118 spectrumSize: 16384 baseFrequency: 500.13 digitalFilter: 67.985595703125 fieldStrength: 11.746350827011339 numberOfScans: 36 pulseSequence: zg spectralWidth: 12.9835528482367 numberOfPoints: 4 relaxationTime: 1 acquisitionTime: 0.00023100000000000046 frequencyOffset: 3250.8450000250377 originFrequency: 500.133250845 pulseStrength90: 26315.78947368421 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2020-11-18T14:47:16.000Z isFt: true name: compound 6/1 phc0: -44.55221 phc1: -17.59124 type: NMR Spectrum DECIM: 3080 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 4.327850949412233 isComplex: true probeName: 5 mm BBI 1H-BB/2H Z-GRD Z8107/0058 experiment: 1d groupDelay: 67.985595703125 temperature: 298.0118 spectrumSize: 16384 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 36 pulseSequence: zg spectralWidth: 12.9835528482367 numberOfPoints: 4 relaxationTime: 1 acquisitionTime: 0.00023100000000000046 frequencyOffset: 3250.8450000250377 originFrequency: 500.133250845 pulseStrength90: 26315.78947368421 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2020-11-18T15:00:39.000Z isFt: false name: compound 6/2 phc0: 115.4,0 phc1: 0,0 type: NMR FID DECIM: 2856 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 0.00007140000000000007 isComplex: true probeName: 5 mm BBI 1H-BB/2H Z-GRD Z8107/0058 experiment: hsqc groupDelay: 67.9860382080078 temperature: 298.2 spectrumSize: 1024,1024 baseFrequency: 500.13,125.757788526 digitalFilter: 67.9860382080078 fieldStrength: 11.746350827011339 numberOfScans: 36 pulseSequence: hsqcedetgpsp.3 spectralWidth: 14.001866518154,199.773836066833 numberOfPoints: 4 relaxationTime: 1 acquisitionTime: 0.00021420000000000022 frequencyOffset: 3400.8840000296914,12575.778853005204 originFrequency: 500.133400884,125.770364304853 pulseStrength90: 21739.130434782608 experimentNumber: 2 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2020-11-18T15:00:39.000Z isFt: true name: compound 6/2 phc0: 115.4,0 phc1: 0,0 type: NMR Spectrum DECIM: 2856 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 4.667288839384667 isComplex: false probeName: 5 mm BBI 1H-BB/2H Z-GRD Z8107/0058 experiment: hsqc groupDelay: 67.9860382080078 temperature: 298.2 spectrumSize: 1024,1024 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 36 pulseSequence: hsqcedetgpsp.3 spectralWidth: 14.001866518154,199.773836066833 numberOfPoints: 4 relaxationTime: 1 acquisitionTime: 0.00021420000000000022 frequencyOffset: 3400.8840000296914,12575.778853005204 originFrequency: 500.133400884,125.770364304853 pulseStrength90: 21739.130434782608 experimentNumber: 2 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2020-11-18T21:02:02.000Z isFt: false name: compound 6/3 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 8405.33333333333 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 0.0002101333333333337 isComplex: true probeName: 5 mm BBI 1H-BB/2H Z-GRD Z8107/0058 experiment: hmbc groupDelay: 67.9848785400391 temperature: 298.2 spectrumSize: 2048,1024 baseFrequency: 500.13,125.757788526 digitalFilter: 67.9848785400391 fieldStrength: 11.746350827011339 numberOfScans: 48 pulseSequence: hmbcgplpndqf spectralWidth: 4.75763291882142,250.025154884806 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.0008405333333333348 frequencyOffset: 1402.5199999991855,15719.723566007815 originFrequency: 500.13140252,125.773508249566 pulseStrength90: 22421.52466367713 experimentNumber: 3 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2020-11-18T21:02:02.000Z isFt: true name: compound 6/3 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 8405.33333333333 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 1.189408229705355 isComplex: false probeName: 5 mm BBI 1H-BB/2H Z-GRD Z8107/0058 experiment: hmbc groupDelay: 67.9848785400391 temperature: 298.2 spectrumSize: 2048,1024 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 48 pulseSequence: hmbcgplpndqf spectralWidth: 4.75763291882142,250.025154884806 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.0008405333333333348 frequencyOffset: 1402.5199999991855,15719.723566007815 originFrequency: 500.13140252,125.773508249566 pulseStrength90: 22421.52466367713 experimentNumber: 3 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2020-11-19T07:15:17.000Z isFt: false name: compound 6/4 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 8405.33333333333 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 0.0002101333333333337 isComplex: true probeName: 5 mm BBI 1H-BB/2H Z-GRD Z8107/0058 experiment: cosy groupDelay: 67.9848785400391 temperature: 297.6353 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 digitalFilter: 67.9848785400391 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: cosygpppqf spectralWidth: 4.75763291882142,4.75838773921153 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.0004202666666666674 frequencyOffset: 1402.5199999991855,1402.5199999991855 originFrequency: 500.13140252,500.13140252 pulseStrength90: 21739.130434782608 experimentNumber: 4 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,272 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2020-11-19T07:15:17.000Z isFt: true name: compound 6/4 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 8405.33333333333 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 2.37881645941071 isComplex: false probeName: 5 mm BBI 1H-BB/2H Z-GRD Z8107/0058 experiment: cosy groupDelay: 67.9848785400391 temperature: 297.6353 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: cosygpppqf spectralWidth: 4.75763291882142,4.75838773921153 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.0004202666666666674 frequencyOffset: 1402.5199999991855,1402.5199999991855 originFrequency: 500.13140252,500.13140252 pulseStrength90: 21739.130434782608 experimentNumber: 4 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,272 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2021-02-26T08:09:38.000Z isFt: false name: compound 6/5 phc0: -47.01281 phc1: 5.119819 type: NMR FID DECIM: 552 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 0.000013799999999999985 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0159 experiment: 1d groupDelay: 68.0126800537109 temperature: 293.4 spectrumSize: 1048576 baseFrequency: 150.902809 digitalFilter: 68.0126800537109 fieldStrength: 14.092007892665164 numberOfScans: 11473 pulseSequence: zgpg spectralWidth: 240.073179667668 numberOfPoints: 23 relaxationTime: 3 acquisitionTime: 0.0003035999999999997 frequencyOffset: 17356.710000001385 originFrequency: 150.92016571 pulseStrength90: 16666.666666666668 experimentNumber: 5 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2021-02-26T08:09:38.000Z isFt: true name: compound 6/5 phc0: -47.01281 phc1: 5.119819 type: NMR Spectrum DECIM: 552 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 10.912417257621273 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0159 experiment: 1d groupDelay: 68.0126800537109 temperature: 293.4 spectrumSize: 1048576 baseFrequency: 150.902809 fieldStrength: 14.092007892665164 numberOfScans: 11473 pulseSequence: zgpg spectralWidth: 240.073179667668 numberOfPoints: 23 relaxationTime: 3 acquisitionTime: 0.0003035999999999997 frequencyOffset: 17356.710000001385 originFrequency: 150.92016571 pulseStrength90: 16666.666666666668 experimentNumber: 5 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2021-09-23T11:06:13.000Z isFt: false name: compound 6/6 phc0: -105.6536,179.4297 phc1: 10.06688,-180.8 type: NMR FID DECIM: 2780 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 0.00006950000000000004 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0159 experiment: roesy groupDelay: 76 temperature: 293 spectrumSize: 2048,1024 baseFrequency: 600.13,600.13 digitalFilter: 76 fieldStrength: 14.095010340939984 numberOfScans: 64 pulseSequence: roesyph spectralWidth: 11.987738388529,12.0050117867834 numberOfPoints: 11 relaxationTime: 1 acquisitionTime: 0.0006950000000000003 frequencyOffset: 3600.7800000561474,3600.7800000561474 originFrequency: 600.13360078,600.13360078 pulseStrength90: 34246.57534246575 experimentNumber: 6 acquisitionScheme: States-TPPI linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2021-09-23T11:06:13.000Z isFt: true name: compound 6/6 phc0: -105.6536,179.4297 phc1: 10.06688,-180.8 type: NMR Spectrum DECIM: 2780 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 1.1987738388529 isComplex: false probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0159 experiment: roesy groupDelay: 76 temperature: 293 spectrumSize: 2048,1024 baseFrequency: 600.13,600.13 fieldStrength: 14.095010340939984 numberOfScans: 64 pulseSequence: roesyph spectralWidth: 11.987738388529,12.0050117867834 numberOfPoints: 11 relaxationTime: 1 acquisitionTime: 0.0006950000000000003 frequencyOffset: 3600.7800000561474,3600.7800000561474 originFrequency: 600.13360078,600.13360078 pulseStrength90: 34246.57534246575 experimentNumber: 6 acquisitionScheme: States-TPPI linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4

Chemical Information

molecular Image
InChI InChI=1S/C31H52O3/c1-19(2)31(18-34-31)17-24(32)20(3)21-11-15-30(8)23-9-10-25-27(4,5)26(33)13-14-28(25,6)22(23)12-16-29(21,30)7/h19-21,24-26,32-33H,9-18H2,1-8H3/t20?,21?,24?,25?,26-,28+,29+,30-,31?/m0/s1
SMILES CC(C(O)CC1(C(C)C)CO1)C1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3
InChI Key LUBCKPIVYMNDDL-HVJYTMGZSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p58.s385.d1977
License URL
Source https://nmrxiv.org/D1977
Version
Author
Maintainer
Language english
MetadataPublished 2024-02-01T14:33:45.000000Z
Related Molecule
  • nfdi4chem-mol6449 (Unknown Molecule)
    • Field Value
    Measurement Technique rotating frame Overhauser effect spectroscopy
    Measurement Variables
    NMR solvent : MeOD

    acquisition nucleus : ['1H', '1H']

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0159

    Temperature : 293 K

    magnetic field strength : 14.095010340939984 Tesla

    number of scans : 64 scans

    nuclear magnetic resonance pulse sequence : roesyph

    Spectral Width : [11.987738388529, 12.0050117867834]

    number of data points : 11 points

    relaxation time measurement : 1 seconds

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