Dataset

Classics_Anethole_DB[4]

This dataset contains NMR spectra obtained for the sample -Classics_Anethole_DB date: 2006-05-22T16:40:38.000Z isFt: false name: Classics_Anethole_DB/1 phc0: 223.4835 phc1: -5.817984 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.0001392 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: proton groupDelay: -1 temperature: 298 spectrumSize: 32768 baseFrequency: 399.952 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 1 pulseSequence: zg spectralWidth: 8.98092774738581 numberOfPoints: 25 relaxationTime: 1 acquisitionTime: 0.0033408 frequencyOffset: 1559.8127999965072 originFrequency: 399.9535598128 pulseStrength90: 22321.428571428572 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2006-05-22T16:40:38.000Z isFt: true name: Classics_Anethole_DB/1 phc0: 223.4835 phc1: -5.817984 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.37420532280774205 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: proton groupDelay: -1 temperature: 298 spectrumSize: 32768 baseFrequency: 399.952 fieldStrength: 9.3935106991479 numberOfScans: 1 pulseSequence: zg spectralWidth: 8.98092774738581 numberOfPoints: 25 relaxationTime: 1 acquisitionTime: 0.0033408 frequencyOffset: 1559.8127999965072 originFrequency: 399.9535598128 pulseStrength90: 22321.428571428572 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2006-05-23T01:46:33.000Z isFt: false name: Classics_Anethole_DB/2 phc0: 74.31536 phc1: 43.52326 type: NMR FID DECIM: 8 aqMod: 1 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 10 nucleus: 13C reverse: false solvent: D2O dimension: 1 increment: 0.000027599999999999976 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: apt groupDelay: -1 temperature: 298 spectrumSize: 131072 baseFrequency: 100.56801 digitalFilter: 68.5625 fieldStrength: 9.391509674744551 numberOfScans: 8192 pulseSequence: aptsp.ber spectralWidth: 180.120377905106 numberOfPoints: 9 relaxationTime: 2 acquisitionTime: 0.0002207999999999998 frequencyOffset: 8849.984880001215 originFrequency: 100.57685998488 pulseStrength90: 28089.887640449437 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2006-05-23T01:46:33.000Z isFt: true name: Classics_Anethole_DB/2 phc0: 74.31536 phc1: 43.52326 type: NMR Spectrum DECIM: 8 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 10 nucleus: 13C reverse: false solvent: D2O dimension: 1 increment: 22.51504723813825 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: apt groupDelay: -1 temperature: 298 spectrumSize: 131072 baseFrequency: 100.56801 fieldStrength: 9.391509674744551 numberOfScans: 8192 pulseSequence: aptsp.ber spectralWidth: 180.120377905106 numberOfPoints: 9 relaxationTime: 2 acquisitionTime: 0.0002207999999999998 frequencyOffset: 8849.984880001215 originFrequency: 100.57685998488 pulseStrength90: 28089.887640449437 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2006-05-23T01:46:47.000Z isFt: false name: Classics_Anethole_DB/3 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 0.00013919999999999997 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: cosy groupDelay: -1 temperature: 298 spectrumSize: 1024,256 baseFrequency: 399.952,399.952 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 1 pulseSequence: cosygpqf spectralWidth: 8.98092415503016,9.00032139942547 numberOfPoints: 6 relaxationTime: 1 acquisitionTime: 0.0006959999999999999 frequencyOffset: 1719.7935999888614,1719.7935999888614 originFrequency: 399.9537197936,399.9537197936 pulseStrength90: 22321.428571428572 experimentNumber: 3 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,3 date: 2006-05-23T01:46:47.000Z isFt: true name: Classics_Anethole_DB/3 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 1.7961848310060318 isComplex: false probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: cosy groupDelay: -1 temperature: 298 spectrumSize: 1024,256 baseFrequency: 399.952,399.952 fieldStrength: 9.3935106991479 numberOfScans: 1 pulseSequence: cosygpqf spectralWidth: 8.98092415503016,9.00032139942547 numberOfPoints: 6 relaxationTime: 1 acquisitionTime: 0.0006959999999999999 frequencyOffset: 1719.7935999888614,1719.7935999888614 originFrequency: 399.9537197936,399.9537197936 pulseStrength90: 22321.428571428572 experimentNumber: 3 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,3 date: 2006-05-23T01:49:55.000Z isFt: false name: Classics_Anethole_DB/4 phc0: -5.119141,-88.22393 phc1: -2.863353,-182 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 0.0001392 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: noesy groupDelay: -1 temperature: 298 spectrumSize: 1024,256 baseFrequency: 399.952,399.952 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 2 pulseSequence: noesygpph spectralWidth: 8.98092415503016,9.00032139942547 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0012527999999999999 frequencyOffset: 1719.7935999888614,1719.7935999888614 originFrequency: 399.9537197936,399.9537197936 pulseStrength90: 22321.428571428572 experimentNumber: 4 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2006-05-23T01:49:55.000Z isFt: true name: Classics_Anethole_DB/4 phc0: -5.119141,-88.22393 phc1: -2.863353,-182 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 0.9978804616700176 isComplex: false probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: noesy groupDelay: -1 temperature: 298 spectrumSize: 1024,256 baseFrequency: 399.952,399.952 fieldStrength: 9.3935106991479 numberOfScans: 2 pulseSequence: noesygpph spectralWidth: 8.98092415503016,9.00032139942547 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0012527999999999999 frequencyOffset: 1719.7935999888614,1719.7935999888614 originFrequency: 399.9537197936,399.9537197936 pulseStrength90: 22321.428571428572 experimentNumber: 4 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2006-05-23T02:18:24.000Z isFt: false name: Classics_Anethole_DB/5 phc0: 171.1205,-228.7294 phc1: 4.228869,61.6 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.0001392 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: hsqc groupDelay: -1 temperature: 298.2 spectrumSize: 1024,256 baseFrequency: 399.952,100.56801 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 2 pulseSequence: hsqcetgp spectralWidth: 8.98092415503016,180.120918220313 numberOfPoints: 8 relaxationTime: 2 acquisitionTime: 0.0009743999999999999 frequencyOffset: 1719.7935999888614,8548.280849993262 originFrequency: 399.9537197936,100.57655828085 pulseStrength90: 22321.428571428572 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2006-05-23T02:18:24.000Z isFt: true name: Classics_Anethole_DB/5 phc0: 171.1205,-228.7294 phc1: 4.228869,61.6 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 1.2829891650043084 isComplex: false probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: hsqc groupDelay: -1 temperature: 298.2 spectrumSize: 1024,256 baseFrequency: 399.952,100.56801 fieldStrength: 9.3935106991479 numberOfScans: 2 pulseSequence: hsqcetgp spectralWidth: 8.98092415503016,180.120918220313 numberOfPoints: 8 relaxationTime: 2 acquisitionTime: 0.0009743999999999999 frequencyOffset: 1719.7935999888614,8548.280849993262 originFrequency: 399.9537197936,100.57655828085 pulseStrength90: 22321.428571428572 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2006-05-23T02:38:17.000Z isFt: false name: Classics_Anethole_DB/6 phc0: -75.97032,0 phc1: -0.00002282184,0 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.0001392 isComplex: true probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: hmbc groupDelay: -1 temperature: 297.9 spectrumSize: 1024,256 baseFrequency: 399.952,100.56801 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 2 pulseSequence: hmbcetgpl2nd spectralWidth: 8.98092415503016,180.120918220313 numberOfPoints: 8 relaxationTime: 1 acquisitionTime: 0.0009743999999999999 frequencyOffset: 1719.7935999888614,8548.280849993262 originFrequency: 399.9537197936,100.57655828085 pulseStrength90: 22321.428571428572 experimentNumber: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4 date: 2006-05-23T02:38:17.000Z isFt: true name: Classics_Anethole_DB/6 phc0: -75.97032,0 phc1: -0.00002282184,0 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 1.2829891650043084 isComplex: false probeName: 5 mm BBO BB-1H-D Z-GRD Z8248/080 experiment: hmbc groupDelay: -1 temperature: 297.9 spectrumSize: 1024,256 baseFrequency: 399.952,100.56801 fieldStrength: 9.3935106991479 numberOfScans: 2 pulseSequence: hmbcetgpl2nd spectralWidth: 8.98092415503016,180.120918220313 numberOfPoints: 8 relaxationTime: 1 acquisitionTime: 0.0009743999999999999 frequencyOffset: 1719.7935999888614,8548.280849993262 originFrequency: 399.9537197936,100.57655828085 pulseStrength90: 22321.428571428572 experimentNumber: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4

Chemical Information

molecular Image
InChI InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
SMILES C/C=C/C1=CC=C(OC)C=C1
InChI Key RUVINXPYWBROJD-ONEGZZNKSA-N
Molecular Formula C10H12O
Exact Mass 148.200 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p22.s576.d3083
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3083
Version
Author Berger S, Sicker D
Maintainer
Language english
MetadataPublished 2024-06-17T10:08:04.000000Z
Related Molecule
  • 1-methoxy-4-[(E)-prop-1-enyl]benzene
    • Field Value
    Measurement Technique noesy
    Measurement Variables
    NMR solvent : D2O

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

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080

    Temperature : 298 K

    magnetic field strength : 9.3935106991479 Tesla

    number of scans : 2 scans

    nuclear magnetic resonance pulse sequence : noesygpph

    Spectral Width : [8.98092415503016, 9.00032139942547]

    number of data points : 10 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    DB15916 drugbank
    CHEBI:35616 chebi
    CHEMBL452630 chembl
    48599 surechembl
    637563 pubchem
    Q3JEK5DO4K fdasrs
    PD000888 probes_and_drugs
    TUTZAM CCDC
    154344 brenda
    19099 brenda
    Molport-002-507-189 molport
    The data in this table is sourced from UniChem at EBI.