Dataset

Classics_Abietic[2]

This dataset contains NMR spectra obtained for the sample -Classics_Abietic date: 2006-09-12T16:40:07.000Z isFt: false name: Classics_Abietic/1 phc0: -122.965 phc1: -11.6 type: NMR FID DECIM: 16 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.00005079999999999983 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: proton groupDelay: -1 temperature: 300 spectrumSize: 65536 baseFrequency: 700.15 digitalFilter: 71.625 fieldStrength: 16.44413958677142 numberOfScans: 1 pulseSequence: zg spectralWidth: 14.0576456906029 numberOfPoints: 31 relaxationTime: 1 acquisitionTime: 0.001523999999999995 frequencyOffset: 4200.900000000729 originFrequency: 700.1542009 pulseStrength90: 29411.764705882353 experimentNumber: 1 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2006-09-12T16:40:07.000Z isFt: true name: Classics_Abietic/1 phc0: -122.965 phc1: -11.6 type: NMR Spectrum DECIM: 16 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.46858818968676336 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: proton groupDelay: -1 temperature: 300 spectrumSize: 65536 baseFrequency: 700.15 fieldStrength: 16.44413958677142 numberOfScans: 1 pulseSequence: zg spectralWidth: 14.0576456906029 numberOfPoints: 31 relaxationTime: 1 acquisitionTime: 0.001523999999999995 frequencyOffset: 4200.900000000729 originFrequency: 700.1542009 pulseStrength90: 29411.764705882353 experimentNumber: 1 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2007-12-06T07:13:34.000Z isFt: false name: Classics_Abietic/2 phc0: -51.4 phc1: 0 type: NMR FID DECIM: 4 aqMod: 1 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 10 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000011799999999999984 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: apt groupDelay: -1 temperature: 298 spectrumSize: 131072 baseFrequency: 176.052858 digitalFilter: 66.625 fieldStrength: 16.440636731038314 numberOfScans: 512 pulseSequence: aptsp.ber spectralWidth: 240.655048240644 numberOfPoints: 47 relaxationTime: 2 acquisitionTime: 0.0005427999999999992 frequencyOffset: 20246.078670027146 originFrequency: 176.07310407867 pulseStrength90: 20000 experimentNumber: 2 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2007-12-06T07:13:34.000Z isFt: true name: Classics_Abietic/2 phc0: -51.4 phc1: 0 type: NMR Spectrum DECIM: 4 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 10 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 5.231631483492261 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: apt groupDelay: -1 temperature: 298 spectrumSize: 131072 baseFrequency: 176.052858 fieldStrength: 16.440636731038314 numberOfScans: 512 pulseSequence: aptsp.ber spectralWidth: 240.655048240644 numberOfPoints: 47 relaxationTime: 2 acquisitionTime: 0.0005427999999999992 frequencyOffset: 20246.078670027146 originFrequency: 176.07310407867 pulseStrength90: 20000 experimentNumber: 2 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2007-12-05T10:22:53.000Z isFt: false name: Classics_Abietic/3 phc0: -66.22875,0 phc1: -15,0 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: CDCl3 dimension: 2 increment: 0.0000896 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: cosy groupDelay: -1 temperature: 298 spectrumSize: 1024,1024 baseFrequency: 700.15,700.15 digitalFilter: 72.125 fieldStrength: 16.44413958677142 numberOfScans: 8 pulseSequence: cosygpmfph spectralWidth: 7.97019978511628,7.99921479413518 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0008064 frequencyOffset: 2730.5849999947895,2730.5849999947895 originFrequency: 700.152730585,700.152730585 pulseStrength90: 27777.777777777777 experimentNumber: 3 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2007-12-05T10:22:53.000Z isFt: true name: Classics_Abietic/3 phc0: -66.22875,0 phc1: -15,0 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: CDCl3 dimension: 2 increment: 0.8855777539018088 isComplex: false probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: cosy groupDelay: -1 temperature: 298 spectrumSize: 1024,1024 baseFrequency: 700.15,700.15 fieldStrength: 16.44413958677142 numberOfScans: 8 pulseSequence: cosygpmfph spectralWidth: 7.97019978511628,7.99921479413518 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0008064 frequencyOffset: 2730.5849999947895,2730.5849999947895 originFrequency: 700.152730585,700.152730585 pulseStrength90: 27777.777777777777 experimentNumber: 3 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2007-12-05T11:38:48.000Z isFt: false name: Classics_Abietic/4 phc0: -9.2327,88.63593 phc1: -7,-180.8 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: CDCl3 dimension: 2 increment: 0.0000896 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: noesy groupDelay: -1 temperature: 298 spectrumSize: 1024,1024 baseFrequency: 700.15,700.15 digitalFilter: 72.125 fieldStrength: 16.44413958677142 numberOfScans: 8 pulseSequence: noesygpph spectralWidth: 7.97019978511628,7.99921479413518 numberOfPoints: 12 relaxationTime: 2 acquisitionTime: 0.0009855999999999999 frequencyOffset: 2730.5849999947895,2730.5849999947895 originFrequency: 700.152730585,700.152730585 pulseStrength90: 27777.777777777777 experimentNumber: 4 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2007-12-05T11:38:48.000Z isFt: true name: Classics_Abietic/4 phc0: -9.2327,88.63593 phc1: -7,-180.8 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: CDCl3 dimension: 2 increment: 0.7245636168287527 isComplex: false probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: noesy groupDelay: -1 temperature: 298 spectrumSize: 1024,1024 baseFrequency: 700.15,700.15 fieldStrength: 16.44413958677142 numberOfScans: 8 pulseSequence: noesygpph spectralWidth: 7.97019978511628,7.99921479413518 numberOfPoints: 12 relaxationTime: 2 acquisitionTime: 0.0009855999999999999 frequencyOffset: 2730.5849999947895,2730.5849999947895 originFrequency: 700.152730585,700.152730585 pulseStrength90: 27777.777777777777 experimentNumber: 4 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2007-12-05T13:28:06.000Z isFt: false name: Classics_Abietic/5 phc0: -103.9844,169.9498 phc1: 38.8,44 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: 0.00008959999999999998 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hsqc groupDelay: -1 temperature: 298 spectrumSize: 1024,1024 baseFrequency: 700.15,176.052858 digitalFilter: 72.125 fieldStrength: 16.44413958677142 numberOfScans: 4 pulseSequence: hsqcedetgpsp spectralWidth: 7.97020137915034,159.990523460763 numberOfPoints: 20 relaxationTime: 2 acquisitionTime: 0.0017023999999999997 frequencyOffset: 2590.5549999833966,13908.175782006538 originFrequency: 700.152590555,176.066766175782 pulseStrength90: 27777.777777777777 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2007-12-05T13:28:06.000Z isFt: true name: Classics_Abietic/5 phc0: -103.9844,169.9498 phc1: 38.8,44 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: 0.41948428311317576 isComplex: false probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hsqc groupDelay: -1 temperature: 298 spectrumSize: 1024,1024 baseFrequency: 700.15,176.052858 fieldStrength: 16.44413958677142 numberOfScans: 4 pulseSequence: hsqcedetgpsp spectralWidth: 7.97020137915034,159.990523460763 numberOfPoints: 20 relaxationTime: 2 acquisitionTime: 0.0017023999999999997 frequencyOffset: 2590.5549999833966,13908.175782006538 originFrequency: 700.152590555,176.066766175782 pulseStrength90: 27777.777777777777 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2007-12-05T14:06:22.000Z isFt: false name: Classics_Abietic/6 phc0: -97.1078,0 phc1: 9.599999,0 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: 0.0000896000000000001 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hmbc groupDelay: -1 temperature: 298 spectrumSize: 1024,512 baseFrequency: 700.15,176.052858 digitalFilter: 72.125 fieldStrength: 16.44413958677142 numberOfScans: 8 pulseSequence: hmbcgpl2ndqf spectralWidth: 7.97020137915033,199.984554888321 numberOfPoints: 17 relaxationTime: 2 acquisitionTime: 0.0014336000000000017 frequencyOffset: 2590.5549999833966,17077.12722600263 originFrequency: 700.152590555,176.069935127226 pulseStrength90: 29411.764705882353 experimentNumber: 6 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4 date: 2007-12-05T14:06:22.000Z isFt: true name: Classics_Abietic/6 phc0: -97.1078,0 phc1: 9.599999,0 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: 0.49813758619689563 isComplex: false probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hmbc groupDelay: -1 temperature: 298 spectrumSize: 1024,512 baseFrequency: 700.15,176.052858 fieldStrength: 16.44413958677142 numberOfScans: 8 pulseSequence: hmbcgpl2ndqf spectralWidth: 7.97020137915033,199.984554888321 numberOfPoints: 17 relaxationTime: 2 acquisitionTime: 0.0014336000000000017 frequencyOffset: 2590.5549999833966,17077.12722600263 originFrequency: 700.152590555,176.069935127226 pulseStrength90: 29411.764705882353 experimentNumber: 6 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4

Chemical Information

molecular Image
InChI InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
SMILES CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1
InChI Key RSWGJHLUYNHPMX-ONCXSQPRSA-N
Molecular Formula C20H30O2
Exact Mass 302.500 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p22.s174.d732
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D732
Version
Author Berger S, Sicker D
Maintainer
Language english
MetadataPublished 2024-06-17T10:08:04.000000Z
Related Molecule
  • (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
    • Field Value
    Measurement Technique apt
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006

    Temperature : 298 K

    magnetic field strength : 16.440636731038314 Tesla

    number of scans : 512 scans

    nuclear magnetic resonance pulse sequence : aptsp.ber

    Spectral Width : 240.655048240644

    number of data points : 47 points

    relaxation time measurement : 2 seconds

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