Dataset

VS-20220601-Diterpen6.hsqc

This dataset contains NMR spectra obtained for the sample -VS-20220601-Diterpen6date: 2022-06-01T22:44:00.000ZisFt: falsename: VS-20220601-Diterpen6/10phc0: -80.72474phc1: 3.445451type: NMR FIDDECIM: 2440aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 4.1.1DSPFVS: 21nucleus: 1Hreverse: falsesolvent: MeODdimension: 1increment: 0.00006100000000000017isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: protongroupDelay: 76temperature: 300.1485spectrumSize: 65536baseFrequency: 600.36digitalFilter: 76fieldStrength: 14.100412257822022numberOfScans: 16pulseSequence: zg30spectralWidth: 13.6529284619938numberOfPoints: 10relaxationTime: 2acquisitionTime: 0.0005490000000000015frequencyOffset: 3602.1600000140097originFrequency: 600.36360216pulseStrength90: 31250experimentNumber: 10acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2022-06-01T22:44:00.000ZisFt: truename: VS-20220601-Diterpen6/10phc0: -80.72474phc1: 3.445451type: NMR SpectrumDECIM: 2440aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 4.1.1DSPFVS: 21nucleus: 1Hreverse: falsesolvent: MeODdimension: 1increment: 1.5169920513326445isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: protongroupDelay: 76temperature: 300.1485spectrumSize: 65536baseFrequency: 600.36fieldStrength: 14.100412257822022numberOfScans: 16pulseSequence: zg30spectralWidth: 13.6529284619938numberOfPoints: 10relaxationTime: 2acquisitionTime: 0.0005490000000000015frequencyOffset: 3602.1600000140097originFrequency: 600.36360216pulseStrength90: 31250experimentNumber: 10acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1isFt: truename: VS-20220601-Diterpen6/11phc0: 0,0phc1: 0,0type: NMR SpectrumisFid: falsetdOff: 0,0title: Parameter file, TopSpin 4.1.1nucleus: 1H,1Hreverse: false,falsedimension: 2increment: 2.80001222502752isComplex: falseexperiment: cosyspectrumSize: 2048,2048baseFrequency: 600.36fieldStrength: 14.100412257822022spectralWidth: 14.0000611251376numberOfPoints: 6acquisitionTime: 0.00029743750000000045frequencyOffset: 3602.1600000140097originFrequency: 600.36360216experimentNumber: 11acquisitionScheme: notPhaseSensitivelinearPredictionBin: 0,512lpNumberOfCoefficients: 0,100windowMultiplicationMode: 4,4date: 2022-06-02T06:32:53.000ZisFt: truename: VS-20220601-Diterpen6/12phc0: -266.7,185.2368phc1: 8.001626,0type: NMR SpectrumDECIM: 2440aqMod: 3isFid: falsetdOff: 0,0title: Parameter file, TopSpin 4.1.1DSPFVS: 20nucleus: 1H,13Creverse: false,falsesolvent: MeODdimension: 2increment: 1.9504183517134002isComplex: falseprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: hsqcgroupDelay: 68temperature: 300.1525spectrumSize: 2048,2048baseFrequency: 600.36,150.960642072fieldStrength: 14.100412257822022numberOfScans: 24pulseSequence: hsqcedetgpsp.3spectralWidth: 13.6529284619938,210.020279633083numberOfPoints: 8relaxationTime: 2acquisitionTime: 0.0004270000000000012frequencyOffset: 3602.1600000140097,16605.670627996005originFrequency: 600.36360216,150.977247742628pulseStrength90: 31250experimentNumber: 12acquisitionScheme: Echo-antiecholinearPredictionBin: 0,800lpNumberOfCoefficients: 0,32windowMultiplicationMode: 4,4date: 2022-06-02T19:31:39.000ZisFt: truename: VS-20220601-Diterpen6/13phc0: 124.8769,95.50922phc1: -115.2858,0type: NMR SpectrumDECIM: 2440aqMod: 3isFid: falsetdOff: 0,0title: Parameter file, TopSpin 4.1.1DSPFVS: 20nucleus: 1H,13Creverse: false,falsesolvent: MeODdimension: 2increment: 1.706616057749225isComplex: falseprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: hmbcgroupDelay: 68temperature: 300.1483spectrumSize: 2048,2048baseFrequency: 600.36,150.960642072fieldStrength: 14.100412257822022numberOfScans: 24pulseSequence: hmbcetgpl3ndspectralWidth: 13.6529284619938,219.958972815675numberOfPoints: 9relaxationTime: 1.5acquisitionTime: 0.0004880000000000014frequencyOffset: 3602.1600000140097,16605.67099997934originFrequency: 600.36360216,150.977247743pulseStrength90: 31250experimentNumber: 13acquisitionScheme: Echo-antiecholinearPredictionBin: 0,1024lpNumberOfCoefficients: 0,32windowMultiplicationMode: 3,4date: 2022-06-03T02:30:37.000ZisFt: falsename: VS-20220601-Diterpen6/14phc0: -115.3038phc1: 81.725type: NMR FIDDECIM: 612aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 4.1.1DSPFVS: 21nucleus: 13Creverse: falsesolvent: MeODdimension: 1increment: 0.000015300000000000026isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: c13groupDelay: 76temperature: 300.1519spectrumSize: 65536baseFrequency: 150.960642072digitalFilter: 76fieldStrength: 14.097408614576718numberOfScans: 8192pulseSequence: zgpg30spectralWidth: 216.454724474782numberOfPoints: 14relaxationTime: 2acquisitionTime: 0.00019890000000000034frequencyOffset: 16605.670627996005originFrequency: 150.977247742628pulseStrength90: 20833.333333333332experimentNumber: 14acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2022-06-03T02:30:37.000ZisFt: truename: VS-20220601-Diterpen6/14phc0: -115.3038phc1: 81.725type: NMR SpectrumDECIM: 612aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 4.1.1DSPFVS: 21nucleus: 13Creverse: falsesolvent: MeODdimension: 1increment: 16.65036342113708isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: c13groupDelay: 76temperature: 300.1519spectrumSize: 65536baseFrequency: 150.960642072fieldStrength: 14.097408614576718numberOfScans: 8192pulseSequence: zgpg30spectralWidth: 216.454724474782numberOfPoints: 14relaxationTime: 2acquisitionTime: 0.00019890000000000034frequencyOffset: 16605.670627996005originFrequency: 150.977247742628pulseStrength90: 20833.333333333332experimentNumber: 14acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C20H30O/c1-7-14(2)8-10-16-15(3)9-11-17-19(4,5)18(21)12-13-20(16,17)6/h7-8,16-17H,1,3,9-13H2,2,4-6H3
SMILES C=CC(C)=CCC1C(=C)CCC2C(C)(C)C(=O)CCC12C
InChI Key DJHJAXUNPSDCLR-UHFFFAOYSA-N
Molecular Formula C20H30O
Exact Mass 286.500 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p56.s294.d1706
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1706
Version
Author Bathe U, Schmidt J, Frolov A, Soboleva A, Frank O, Dawid C, Tissier A.
Maintainer
Language english
MetadataPublished 2024-01-18 15:58:23
Related Molecule
  • 1,1,4a-trimethyl-6-methylidene-5-(3-methylpenta-2,4-dienyl)-3,4,5,7,8,8a-hexahydronaphthalen-2-one
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : MeOD

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

    NMR probe : Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)

    Temperature : 300.1525 K

    irradiation frequency : 600.36 MHz , 150.960642072 MHz

    magnetic field strength : 14.100412257822022 Tesla

    number of scans : 24 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsp.3

    Spectral Width : 13.6529284619938 , 210.020279633083

    number of data points : 8 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    162903607 PubChem
    The data in this table is sourced from UniChem at EBI.