Dataset

20221118-VS-Diterpen 15.hsqc

This dataset contains NMR spectra obtained for the sample -20221118-VS-Diterpen 15date: 2022-11-19T22:26:28.000ZisFt: falsename: 20221118-VS-Diterpen 15/10phc0: 278.6071phc1: 7.336773type: NMR FIDDECIM: 2800aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 4.0.9DSPFVS: 21nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.0000699999999999998isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: protongroupDelay: 76temperature: 300.1509spectrumSize: 65536baseFrequency: 600.36digitalFilter: 76fieldStrength: 14.100412257822022numberOfScans: 8pulseSequence: zg30spectralWidth: 11.8975459967145numberOfPoints: 61relaxationTime: 2acquisitionTime: 0.0041999999999999885frequencyOffset: 3902.3399999678077originFrequency: 600.36390234pulseStrength90: 31250experimentNumber: 10acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2022-11-19T22:26:28.000ZisFt: truename: 20221118-VS-Diterpen 15/10phc0: 278.6071phc1: 7.336773type: NMR SpectrumDECIM: 2800aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 4.0.9DSPFVS: 21nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.19829243327857501isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: protongroupDelay: 76temperature: 300.1509spectrumSize: 65536baseFrequency: 600.36fieldStrength: 14.100412257822022numberOfScans: 8pulseSequence: zg30spectralWidth: 11.8975459967145numberOfPoints: 61relaxationTime: 2acquisitionTime: 0.0041999999999999885frequencyOffset: 3902.3399999678077originFrequency: 600.36390234pulseStrength90: 31250experimentNumber: 10acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2022-11-20T00:33:20.000ZisFt: falsename: 20221118-VS-Diterpen 15/11phc0: 0phc1: 0type: NMR FIDDECIM: 2800aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 4.0.9DSPFVS: 20nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.00006999999999999982isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: cosygroupDelay: 68temperature: 300.1517spectrumSize: 2048baseFrequency: 600.36,600.36digitalFilter: 68fieldStrength: 14.100412257822022numberOfScans: 16pulseSequence: cosygpmfppqfspectralWidth: 11.8975459967145,12.0004066249281numberOfPoints: 8relaxationTime: 1.5acquisitionTime: 0.0004899999999999987frequencyOffset: 3902.3399999678077,3902.3399999678077originFrequency: 600.36390234,600.36390234pulseStrength90: 31250experimentNumber: 11acquisitionScheme: notPhaseSensitivelinearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 4date: 2022-11-20T06:20:56.000ZisFt: falsename: 20221118-VS-Diterpen 15/12phc0: -259.7221,-352.5298phc1: 0.6391073,0type: NMR FIDDECIM: 2800aqMod: 3isFid: truetdOff: 0,0title: Parameter file, TopSpin 4.0.9DSPFVS: 20nucleus: 1H,13Creverse: false,falsesolvent: CDCl3dimension: 2increment: 0.0000699999999999998isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: hsqcgroupDelay: 68temperature: 300.1513spectrumSize: 2048,2048baseFrequency: 600.36,150.960642072digitalFilter: 68fieldStrength: 14.100412257822022numberOfScans: 24pulseSequence: hsqcedetgpsp.3spectralWidth: 11.8975459967145,200.034640311014numberOfPoints: 12relaxationTime: 2acquisitionTime: 0.0007699999999999979frequencyOffset: 3902.3399999678077,13586.457786999517originFrequency: 600.36390234,150.974228529787pulseStrength90: 31250experimentNumber: 12acquisitionScheme: Echo-antiecholinearPredictionBin: 0,800lpNumberOfCoefficients: 0,32windowMultiplicationMode: 4,4date: 2022-11-20T19:07:29.000ZisFt: falsename: 20221118-VS-Diterpen 15/13phc0: -41.2448,182.4822phc1: 102.7558,0type: NMR FIDDECIM: 2800aqMod: 3isFid: truetdOff: 0,0title: Parameter file, TopSpin 4.0.9DSPFVS: 20nucleus: 1H,13Creverse: false,falsesolvent: CDCl3dimension: 2increment: 0.00006999999999999982isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: hmbcgroupDelay: 68temperature: 300.1498spectrumSize: 2048,2048baseFrequency: 600.36,150.960642072digitalFilter: 68fieldStrength: 14.100412257822022numberOfScans: 48pulseSequence: hmbcetgpl3ndspectralWidth: 11.8975459967145,200.034640311014numberOfPoints: 15relaxationTime: 1.5acquisitionTime: 0.0009799999999999974frequencyOffset: 3902.3399999678077,13586.457786999517originFrequency: 600.36390234,150.974228529787pulseStrength90: 31250experimentNumber: 13acquisitionScheme: Echo-antiecholinearPredictionBin: 0,1024lpNumberOfCoefficients: 0,32windowMultiplicationMode: 3,4date: 2022-11-21T07:40:28.000ZisFt: falsename: 20221118-VS-Diterpen 15/14phc0: -68.3718phc1: 25.4435type: NMR FIDDECIM: 664aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 4.0.9DSPFVS: 21nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 0.00001660000000000004isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: c13groupDelay: 76temperature: 300.1493spectrumSize: 65536baseFrequency: 150.960642072digitalFilter: 76fieldStrength: 14.097408614576718numberOfScans: 14336pulseSequence: zgpg30spectralWidth: 199.507440581278numberOfPoints: 15relaxationTime: 2acquisitionTime: 0.00023240000000000058frequencyOffset: 13586.457786999517originFrequency: 150.974228529787pulseStrength90: 20833.333333333332experimentNumber: 14acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2022-11-21T07:40:28.000ZisFt: truename: 20221118-VS-Diterpen 15/14phc0: -68.3718phc1: 25.4435type: NMR SpectrumDECIM: 664aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 4.0.9DSPFVS: 21nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 14.250531470091286isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: c13groupDelay: 76temperature: 300.1493spectrumSize: 65536baseFrequency: 150.960642072fieldStrength: 14.097408614576718numberOfScans: 14336pulseSequence: zgpg30spectralWidth: 199.507440581278numberOfPoints: 15relaxationTime: 2acquisitionTime: 0.00023240000000000058frequencyOffset: 13586.457786999517originFrequency: 150.974228529787pulseStrength90: 20833.333333333332experimentNumber: 14acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2022-11-21T09:25:54.000ZisFt: falsename: 20221118-VS-Diterpen 15/15type: NMR FIDDECIM: 664aqMod: 3isFid: truetitle: Parameter file, TopSpin 4.1.1DSPFVS: 20nucleus: 13Csolvent: CDCl3dimension: 1increment: 0.00001660000000000004isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: deptgroupDelay: 68temperature: 300.1525spectrumSize: 8baseFrequency: 150.960642072digitalFilter: 68fieldStrength: 14.097408614576718numberOfScans: 2000pulseSequence: deptsp135spectralWidth: 199.507440581278numberOfPoints: 8relaxationTime: 2acquisitionTime: 0.00011620000000000029frequencyOffset: 13586.457786999517originFrequency: 150.974228529787pulseStrength90: 20833.333333333332experimentNumber: 15acquisitionScheme: 0

Chemical Info

InChI	InChI=1S/C20H28O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,16-17,21H,5,8-9,11H2,1-4H3,(H,22,23)
SMILES	CC(C)C1=CC=C2C(=C1)C(O)CC1C(C)(C(=O)O)CCCC21C
InChI Key	GPFVBJYXFRIOFB-UHFFFAOYSA-N
Molecular Formula	C20H28O3
Exact Mass	316.400 g/mol

Data and Resources

20221118-VS-Diterpen 15.hsqcHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p56.s298.d1733
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1733
Version
Author	Bathe U, Schmidt J, Frolov A, Soboleva A, Frank O, Dawid C, Tissier A.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:50:11.132757
MetadataModified	2024-05-15T09:30:14.327116
MetadataPublished	2024-01-18 15:58:23

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : CDCl3 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 : 300.1513 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 : 11.8975459967145 , 200.034640311014 number of data points : 12 points relaxation time measurement : 2 seconds