Dataset

VS-20220614-Diterpen6.c13

This dataset contains NMR spectra obtained for the sample -VS-20220614-Diterpen6date: 2022-06-14T12:53:56.000ZisFt: falsename: VS-20220614-Diterpen6/10phc0: -27.83946phc1: 2.40124type: NMR FIDDECIM: 2440aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 4.0.6DSPFVS: 21nucleus: 1Hreverse: falsesolvent: MeODdimension: 1increment: 0.000061000000000000175isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: protongroupDelay: 76temperature: 300.1518spectrumSize: 65536baseFrequency: 600.36digitalFilter: 76fieldStrength: 14.100412257822022numberOfScans: 8pulseSequence: zg30spectralWidth: 13.6529284619938numberOfPoints: 13relaxationTime: 2acquisitionTime: 0.0007320000000000021frequencyOffset: 3602.1600000140097originFrequency: 600.36360216pulseStrength90: 31250experimentNumber: 10acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2022-06-14T12:53:56.000ZisFt: truename: VS-20220614-Diterpen6/10phc0: -27.83946phc1: 2.40124type: NMR SpectrumDECIM: 2440aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 4.0.6DSPFVS: 21nucleus: 1Hreverse: falsesolvent: MeODdimension: 1increment: 1.1377440384994835isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: protongroupDelay: 76temperature: 300.1518spectrumSize: 65536baseFrequency: 600.36fieldStrength: 14.100412257822022numberOfScans: 8pulseSequence: zg30spectralWidth: 13.6529284619938numberOfPoints: 13relaxationTime: 2acquisitionTime: 0.0007320000000000021frequencyOffset: 3602.1600000140097originFrequency: 600.36360216pulseStrength90: 31250experimentNumber: 10acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2022-06-14T18:38:37.000ZisFt: truename: VS-20220614-Diterpen6/12phc0: -56.54547,3.473875phc1: -36.55315,0type: 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: 300.151spectrumSize: 2048,2048baseFrequency: 600.36,150.960642072fieldStrength: 14.100412257822022numberOfScans: 24pulseSequence: hsqcedetgpsp.3spectralWidth: 13.6529284619938,239.982411917693numberOfPoints: 8relaxationTime: 2acquisitionTime: 0.0004270000000000012frequencyOffset: 3602.1600000140097,16605.670627996005originFrequency: 600.36360216,150.977247742628pulseStrength90: 31250experimentNumber: 12acquisitionScheme: Echo-antiecholinearPredictionBin: 0,800lpNumberOfCoefficients: 0,32windowMultiplicationMode: 4,4date: 2022-06-15T02:59:16.000ZisFt: falsename: VS-20220614-Diterpen6/13phc0: 137.1553,92.66891phc1: -111.1299,0type: NMR FIDDECIM: 2440aqMod: 3isFid: truetdOff: 0,0title: Parameter file, TopSpin 4.0.6DSPFVS: 20nucleus: 1H,13Creverse: false,falsesolvent: MeODdimension: 2increment: 0.00006100000000000017isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: hmbcgroupDelay: 68temperature: 300.1481spectrumSize: 2048,2048baseFrequency: 600.36,150.960642072digitalFilter: 68fieldStrength: 14.100412257822022numberOfScans: 32pulseSequence: hmbcetgpl3ndspectralWidth: 13.6529284619938,239.982411917102numberOfPoints: 11relaxationTime: 1.5acquisitionTime: 0.0006100000000000017frequencyOffset: 3602.1600000140097,16605.67099997934originFrequency: 600.36360216,150.977247743pulseStrength90: 31250experimentNumber: 13acquisitionScheme: Echo-antiecholinearPredictionBin: 0,1024lpNumberOfCoefficients: 0,32windowMultiplicationMode: 3,4date: 2022-06-15T02:59:16.000ZisFt: truename: VS-20220614-Diterpen6/13phc0: 137.1553,92.66891phc1: -111.1299,0type: NMR SpectrumDECIM: 2440aqMod: 3isFid: falsetdOff: 0,0title: Parameter file, TopSpin 4.0.6DSPFVS: 20nucleus: 1H,13Creverse: false,falsesolvent: MeODdimension: 2increment: 1.36529284619938isComplex: falseprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: hmbcgroupDelay: 68temperature: 300.1481spectrumSize: 2048,2048baseFrequency: 600.36,150.960642072fieldStrength: 14.100412257822022numberOfScans: 32pulseSequence: hmbcetgpl3ndspectralWidth: 13.6529284619938,239.982411917102numberOfPoints: 11relaxationTime: 1.5acquisitionTime: 0.0006100000000000017frequencyOffset: 3602.1600000140097,16605.67099997934originFrequency: 600.36360216,150.977247743pulseStrength90: 31250experimentNumber: 13acquisitionScheme: Echo-antiecholinearPredictionBin: 0,1024lpNumberOfCoefficients: 0,32windowMultiplicationMode: 3,4date: 2022-06-15T10:37:55.000ZisFt: falsename: VS-20220614-Diterpen6/14phc0: -156.1284phc1: 139.3952type: NMR FIDDECIM: 560aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 4.0.6DSPFVS: 21nucleus: 13Creverse: falsesolvent: MeODdimension: 1increment: 0.000013999999999999985isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: c13groupDelay: 76temperature: 300.1512spectrumSize: 65536baseFrequency: 150.960642072digitalFilter: 76fieldStrength: 14.097408614576718numberOfScans: 9216pulseSequence: zgpg30spectralWidth: 236.554091747441numberOfPoints: 11relaxationTime: 2acquisitionTime: 0.00013999999999999985frequencyOffset: 16605.670627996005originFrequency: 150.977247742628pulseStrength90: 20833.333333333332experimentNumber: 14acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2022-06-15T10:37:55.000ZisFt: truename: VS-20220614-Diterpen6/14phc0: -156.1284phc1: 139.3952type: NMR SpectrumDECIM: 560aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 4.0.6DSPFVS: 21nucleus: 13Creverse: falsesolvent: MeODdimension: 1increment: 23.6554091747441isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: c13groupDelay: 76temperature: 300.1512spectrumSize: 65536baseFrequency: 150.960642072fieldStrength: 14.097408614576718numberOfScans: 9216pulseSequence: zgpg30spectralWidth: 236.554091747441numberOfPoints: 11relaxationTime: 2acquisitionTime: 0.00013999999999999985frequencyOffset: 16605.670627996005originFrequency: 150.977247742628pulseStrength90: 20833.333333333332experimentNumber: 14acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Info

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

VS-20220614-Diterpen6.c13HTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p56.s296.d1718
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1718
Version
Author	Bathe U, Schmidt J, Frolov A, Soboleva A, Frank O, Dawid C, Tissier A.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:37:19.297288
MetadataModified	2024-05-15T09:03:28.494450
MetadataPublished	2024-01-18 15:58:23

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : MeOD acquisition nucleus : 13C NMR spectrum by dimensionality : 1 NMR probe : Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) Temperature : 300.1512 K magnetic field strength : 14.097408614576718 Tesla number of scans : 9216 scans nuclear magnetic resonance pulse sequence : zgpg30 Spectral Width : 236.554091747441 number of data points : 11 points relaxation time measurement : 2 seconds