Dataset

VS-20220502-Diterpen 7.hmbc

This dataset contains NMR spectra obtained for the sample -VS-20220502-Diterpen 7 date: 2022-05-05T13:12:40.000Z isFt: false name: VS-20220502-Diterpen 7/10 phc0: -77.99673 phc1: -0.4441228 type: NMR FID DECIM: 2800 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.0.9 DSPFVS: 21 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.00006999999999999982 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: proton groupDelay: 76 temperature: 300.1509 spectrumSize: 65536 baseFrequency: 600.36 digitalFilter: 76 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 11.8975459967145 numberOfPoints: 82 relaxationTime: 2 acquisitionTime: 0.005669999999999985 frequencyOffset: 3902.3399999678077 originFrequency: 600.36390234 pulseStrength90: 31250 experimentNumber: 10 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-05-05T13:12:40.000Z isFt: true name: VS-20220502-Diterpen 7/10 phc0: -77.99673 phc1: -0.4441228 type: NMR Spectrum DECIM: 2800 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.0.9 DSPFVS: 21 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.14688328391005556 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: proton groupDelay: 76 temperature: 300.1509 spectrumSize: 65536 baseFrequency: 600.36 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 11.8975459967145 numberOfPoints: 82 relaxationTime: 2 acquisitionTime: 0.005669999999999985 frequencyOffset: 3902.3399999678077 originFrequency: 600.36390234 pulseStrength90: 31250 experimentNumber: 10 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-05-05T15:19:18.000Z isFt: false name: VS-20220502-Diterpen 7/11 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 2800 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.0.6 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 0.00006999999999999982 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: cosy groupDelay: 68 temperature: 300.152 spectrumSize: 2048,2048 baseFrequency: 600.36,600.36 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: cosygpmfppqf spectralWidth: 11.8975459967145,12.0004066249281 numberOfPoints: 8 relaxationTime: 1.5 acquisitionTime: 0.0004899999999999987 frequencyOffset: 3902.3399999678077,3902.3399999678077 originFrequency: 600.36390234,600.36390234 pulseStrength90: 31250 experimentNumber: 11 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,100 windowMultiplicationMode: 4,4 date: 2022-05-05T15:19:18.000Z isFt: true name: VS-20220502-Diterpen 7/11 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2800 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.0.6 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 1.6996494281020715 isComplex: false probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: cosy groupDelay: 68 temperature: 300.152 spectrumSize: 2048,2048 baseFrequency: 600.36,600.36 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: cosygpmfppqf spectralWidth: 11.8975459967145,12.0004066249281 numberOfPoints: 8 relaxationTime: 1.5 acquisitionTime: 0.0004899999999999987 frequencyOffset: 3902.3399999678077,3902.3399999678077 originFrequency: 600.36390234,600.36390234 pulseStrength90: 31250 experimentNumber: 11 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,100 windowMultiplicationMode: 4,4 date: 2022-05-05T21:06:57.000Z isFt: false name: VS-20220502-Diterpen 7/12 phc0: -79.7808,185.0539 phc1: -2.23597,0 type: NMR FID DECIM: 2800 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.0.9 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 0.00006999999999999982 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: hsqc groupDelay: 68 temperature: 300.1529 spectrumSize: 2048,2048 baseFrequency: 600.36,150.960642072 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 24 pulseSequence: hsqcedetgpsp.3 spectralWidth: 11.8975459967145,210.020279633083 numberOfPoints: 18 relaxationTime: 2 acquisitionTime: 0.0011899999999999968 frequencyOffset: 3902.3399999678077,16605.670627996005 originFrequency: 600.36390234,150.977247742628 pulseStrength90: 31250 experimentNumber: 12 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,800 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-05-05T21:06:57.000Z isFt: true name: VS-20220502-Diterpen 7/12 phc0: -79.7808,185.0539 phc1: -2.23597,0 type: NMR Spectrum DECIM: 2800 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.0.9 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 0.6998556468655588 isComplex: false probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: hsqc groupDelay: 68 temperature: 300.1529 spectrumSize: 2048,2048 baseFrequency: 600.36,150.960642072 fieldStrength: 14.100412257822022 numberOfScans: 24 pulseSequence: hsqcedetgpsp.3 spectralWidth: 11.8975459967145,210.020279633083 numberOfPoints: 18 relaxationTime: 2 acquisitionTime: 0.0011899999999999968 frequencyOffset: 3902.3399999678077,16605.670627996005 originFrequency: 600.36390234,150.977247742628 pulseStrength90: 31250 experimentNumber: 12 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,800 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-05-06T03:30:15.000Z isFt: false name: VS-20220502-Diterpen 7/13 phc0: 101.269 phc1: -169.4711 type: NMR FID DECIM: 2800 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.0.9 DSPFVS: 20 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.00006999999999999982 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: hmbc groupDelay: 68 temperature: 300.1491 spectrumSize: 2048 baseFrequency: 600.36,150.960642072 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 24 pulseSequence: hmbcetgpl3nd spectralWidth: 11.8975459967145,219.958972815675 numberOfPoints: 11 relaxationTime: 1.5 acquisitionTime: 0.0006999999999999981 frequencyOffset: 3902.3399999678077,16605.67099997934 originFrequency: 600.36390234,150.977247743 pulseStrength90: 31250 experimentNumber: 13 acquisitionScheme: Echo-antiecho linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 3 date: 2022-05-06T09:36:58.000Z isFt: false name: VS-20220502-Diterpen 7/14 phc0: -68.20078 phc1: 21.29477 type: NMR FID DECIM: 612 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.0.9 DSPFVS: 21 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 0.000015300000000000023 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 300.1481 spectrumSize: 65536 baseFrequency: 150.960642072 digitalFilter: 76 fieldStrength: 14.097408614576718 numberOfScans: 7168 pulseSequence: zgpg30 spectralWidth: 216.454724474782 numberOfPoints: 23 relaxationTime: 2 acquisitionTime: 0.00033660000000000054 frequencyOffset: 16605.670627996005 originFrequency: 150.977247742628 pulseStrength90: 20833.333333333332 experimentNumber: 14 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-05-06T09:36:58.000Z isFt: true name: VS-20220502-Diterpen 7/14 phc0: -68.20078 phc1: 21.29477 type: NMR Spectrum DECIM: 612 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.0.9 DSPFVS: 21 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 9.838851112490092 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 300.1481 spectrumSize: 65536 baseFrequency: 150.960642072 fieldStrength: 14.097408614576718 numberOfScans: 7168 pulseSequence: zgpg30 spectralWidth: 216.454724474782 numberOfPoints: 23 relaxationTime: 2 acquisitionTime: 0.00033660000000000054 frequencyOffset: 16605.670627996005 originFrequency: 150.977247742628 pulseStrength90: 20833.333333333332 experimentNumber: 14 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Info

InChI	InChI=1S/C20H32O/c1-7-14(2)8-10-16-15(3)9-11-17-19(4,5)18(21)12-13-20(16,17)6/h7-8,16-18,21H,1,3,9-13H2,2,4-6H3
SMILES	C=CC(C)=CCC1C(=C)CCC2C(C)(C)C(O)CCC12C
InChI Key	QSFSRHYSSAIFJK-UHFFFAOYSA-N
Molecular Formula	C20H32O
Exact Mass	288.500 g/mol

Data and Resources

VS-20220502-Diterpen 7.hmbcHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p56.s302.d1759
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1759
Version
Author	Bathe U, Schmidt J, Frolov A, Soboleva A, Frank O, Dawid C, Tissier A.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:09:50.121940
MetadataModified	2024-09-23T09:32:02.618780
MetadataPublished	2024-01-18 15:58:23

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : MeOD acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) Temperature : 300.1491 K magnetic field strength : 14.100412257822022 Tesla number of scans : 24 scans nuclear magnetic resonance pulse sequence : hmbcetgpl3nd Spectral Width : [11.8975459967145, 219.958972815675] number of data points : 11 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
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