Dataset

VS-20220930_Diterpen13.hmbc

This dataset contains NMR spectra obtained for the sample -VS-20220930_Diterpen13 date: 2022-09-30T09:43:52.000Z isFt: false name: VS-20220930_Diterpen13/10 phc0: -81.52727 phc1: 10.20005 type: NMR FID DECIM: 1680 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.0.9 DSPFVS: 21 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.000041999999999999964 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: proton groupDelay: 76 temperature: 300.1499 spectrumSize: 65536 baseFrequency: 600.36 digitalFilter: 76 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 19.8292790203277 numberOfPoints: 31 relaxationTime: 2 acquisitionTime: 0.001259999999999999 frequencyOffset: 2821.691999997711 originFrequency: 600.362821692 pulseStrength90: 31250 experimentNumber: 10 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-09-30T09:43:52.000Z isFt: true name: VS-20220930_Diterpen13/10 phc0: -81.52727 phc1: 10.20005 type: NMR Spectrum DECIM: 1680 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.0.9 DSPFVS: 21 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.6609759673442567 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: proton groupDelay: 76 temperature: 300.1499 spectrumSize: 65536 baseFrequency: 600.36 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 19.8292790203277 numberOfPoints: 31 relaxationTime: 2 acquisitionTime: 0.001259999999999999 frequencyOffset: 2821.691999997711 originFrequency: 600.362821692 pulseStrength90: 31250 experimentNumber: 10 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-09-30T13:02:27.000Z isFt: false name: VS-20220930_Diterpen13/11 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 2800 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 0.00007000000000000005 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: cosy groupDelay: 68 temperature: 300.1519 spectrumSize: 2048,2048 baseFrequency: 600.36,600.36 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: cosygpmfppqf spectralWidth: 11.8975674121966,12.0004282255585 numberOfPoints: 6 relaxationTime: 1.5 acquisitionTime: 0.00035000000000000027 frequencyOffset: 2821.691999997711,2821.691999997711 originFrequency: 600.362821692,600.362821692 pulseStrength90: 31250 experimentNumber: 11 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,800 lpNumberOfCoefficients: 0,100 windowMultiplicationMode: 4,4 date: 2022-09-30T20:45:29.000Z isFt: false name: VS-20220930_Diterpen13/12 phc0: 281.1335 phc1: -4.744116 type: NMR FID DECIM: 2800 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 20 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.00007000000000000005 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: hsqc groupDelay: 68 temperature: 300.1521 spectrumSize: 2048 baseFrequency: 600.36,150.960642072 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 32 pulseSequence: hsqcedetgpsp.3 spectralWidth: 11.8975674121966,239.982411917693 numberOfPoints: 8 relaxationTime: 2 acquisitionTime: 0.0004900000000000003 frequencyOffset: 2821.691999997711,16605.670627996005 originFrequency: 600.362821692,150.977247742628 pulseStrength90: 31250 experimentNumber: 12 acquisitionScheme: Echo-antiecho linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 4 date: 2022-10-01T13:46:17.000Z isFt: false name: VS-20220930_Diterpen13/13 phc0: -164.1911,182.0728 phc1: 29.70208,0 type: NMR FID DECIM: 2800 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 0.00007000000000000005 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: hmbc groupDelay: 68 temperature: 300.1519 spectrumSize: 2048,2048 baseFrequency: 600.36,150.960642072 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 64 pulseSequence: hmbcetgpl3nd spectralWidth: 11.8975674121966,239.982411917102 numberOfPoints: 9 relaxationTime: 1.5 acquisitionTime: 0.0005600000000000004 frequencyOffset: 2821.691999997711,16605.67099997934 originFrequency: 600.362821692,150.977247743 pulseStrength90: 31250 experimentNumber: 13 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2022-10-02T02:11:29.000Z isFt: false name: VS-20220930_Diterpen13/14 phc0: -97.84921 phc1: 61.5863 type: NMR FID DECIM: 560 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.0.9 DSPFVS: 21 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 0.000013999999999999985 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 300.1523 spectrumSize: 65536 baseFrequency: 150.960642072 digitalFilter: 76 fieldStrength: 14.097408614576718 numberOfScans: 15000 pulseSequence: zgpg30 spectralWidth: 236.554091747441 numberOfPoints: 21 relaxationTime: 2 acquisitionTime: 0.0002799999999999997 frequencyOffset: 16605.670627996005 originFrequency: 150.977247742628 pulseStrength90: 20833.333333333332 experimentNumber: 14 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-10-02T02:11:29.000Z isFt: true name: VS-20220930_Diterpen13/14 phc0: -97.84921 phc1: 61.5863 type: NMR Spectrum DECIM: 560 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.0.9 DSPFVS: 21 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 11.82770458737205 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 300.1523 spectrumSize: 65536 baseFrequency: 150.960642072 fieldStrength: 14.097408614576718 numberOfScans: 15000 pulseSequence: zgpg30 spectralWidth: 236.554091747441 numberOfPoints: 21 relaxationTime: 2 acquisitionTime: 0.0002799999999999997 frequencyOffset: 16605.670627996005 originFrequency: 150.977247742628 pulseStrength90: 20833.333333333332 experimentNumber: 14 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-10-02T06:43:54.000Z isFt: false name: VS-20220930_Diterpen13/15 phc0: 20.0243 phc1: -180.1977 type: NMR FID DECIM: 744 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.0.9 DSPFVS: 20 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 0.000018600000000000015 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: dept groupDelay: 68 temperature: 300.1492 spectrumSize: 32768 baseFrequency: 150.960642072 digitalFilter: 68 fieldStrength: 14.097408614576718 numberOfScans: 5000 pulseSequence: deptsp135 spectralWidth: 178.056808023825 numberOfPoints: 11 relaxationTime: 2 acquisitionTime: 0.00018600000000000016 frequencyOffset: 12076.85099998912 originFrequency: 150.972718923 pulseStrength90: 20833.333333333332 experimentNumber: 15 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-10-02T06:43:54.000Z isFt: true name: VS-20220930_Diterpen13/15 phc0: 20.0243 phc1: -180.1977 type: NMR Spectrum DECIM: 744 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.0.9 DSPFVS: 20 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 17.8056808023825 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: dept groupDelay: 68 temperature: 300.1492 spectrumSize: 32768 baseFrequency: 150.960642072 fieldStrength: 14.097408614576718 numberOfScans: 5000 pulseSequence: deptsp135 spectralWidth: 178.056808023825 numberOfPoints: 11 relaxationTime: 2 acquisitionTime: 0.00018600000000000016 frequencyOffset: 12076.85099998912 originFrequency: 150.972718923 pulseStrength90: 20833.333333333332 experimentNumber: 15 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Info

InChI	InChI=1S/C20H30O3/c1-12(2)13-5-7-16-14(9-13)6-8-17-19(16,3)10-15(21)11-20(17,4)18(22)23/h6,9,12,15-17,21H,5,7-8,10-11H2,1-4H3,(H,22,23)
SMILES	CC(C)C1=CC2=CCC3C(C)(C(=O)O)CC(O)CC3(C)C2CC1
InChI Key	MGSYUDDLXLZUOM-UHFFFAOYSA-N
Molecular Formula	C20H30O3
Exact Mass	318.400 g/mol

Data and Resources

VS-20220930_Diterpen13.hmbcHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p56.s308.d1796
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1796
Version
Author	Bathe U, Schmidt J, Frolov A, Soboleva A, Frank O, Dawid C, Tissier A.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:28:52.497115
MetadataModified	2024-09-23T09:34:02.641380
MetadataPublished	2024-01-18 15:58:23

Field	Value
Measurement Technique	heteronuclear multiple bond 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 : 300.1519 K magnetic field strength : 14.100412257822022 Tesla number of scans : 64 scans nuclear magnetic resonance pulse sequence : hmbcetgpl3nd Spectral Width : [11.8975674121966, 239.982411917102] number of data points : 9 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
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