Dataset

VS-20221020-Diterpen10.cosy

This dataset contains NMR spectra obtained for the sample -VS-20221020-Diterpen10 date: 2022-10-19T13:21:59.000Z isFt: false name: VS-20221020-Diterpen10/10 type: NMR FID DECIM: 2800 aqMod: 3 isFid: true title: Parameter file, TopSpin 4.1.1 DSPFVS: 21 nucleus: 1H solvent: MeOD dimension: 1 increment: 0.00006999999999999984 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 300.1497 spectrumSize: 8 baseFrequency: 600.36 digitalFilter: 76 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 11.8975519454518 numberOfPoints: 8 relaxationTime: 2 acquisitionTime: 0.0004899999999999989 frequencyOffset: 3602.1600000140097 originFrequency: 600.36360216 pulseStrength90: 31250 experimentNumber: 10 acquisitionScheme: 0 date: 2022-10-19T15:28:37.000Z isFt: false name: VS-20221020-Diterpen10/11 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: 0.00006999999999999983 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: cosy groupDelay: 68 temperature: 300.1486 spectrumSize: 2048,2048 baseFrequency: 600.36,600.36 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: cosygpmfppqf spectralWidth: 11.8975519454518,12.0004126250954 numberOfPoints: 6 relaxationTime: 1.5 acquisitionTime: 0.0003499999999999992 frequencyOffset: 3602.1600000140097,3602.1600000140097 originFrequency: 600.36360216,600.36360216 pulseStrength90: 31250 experimentNumber: 11 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,100 windowMultiplicationMode: 4,4 date: 2022-10-19T15:28:37.000Z isFt: true name: VS-20221020-Diterpen10/11 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2800 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 2.37951038909036 isComplex: false probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: cosy groupDelay: 68 temperature: 300.1486 spectrumSize: 2048,2048 baseFrequency: 600.36,600.36 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: cosygpmfppqf spectralWidth: 11.8975519454518,12.0004126250954 numberOfPoints: 6 relaxationTime: 1.5 acquisitionTime: 0.0003499999999999992 frequencyOffset: 3602.1600000140097,3602.1600000140097 originFrequency: 600.36360216,600.36360216 pulseStrength90: 31250 experimentNumber: 11 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,100 windowMultiplicationMode: 4,4 date: 2022-10-19T21:16:32.000Z isFt: false name: VS-20221020-Diterpen10/12 phc0: 462.4595,4.866768 phc1: -7.01102,0 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: 0.00006999999999999983 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: hsqc groupDelay: 68 temperature: 300.1531 spectrumSize: 2048,2048 baseFrequency: 600.36,150.960642072 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 24 pulseSequence: hsqcedetgpsp.3 spectralWidth: 11.8975519454518,210.02237962588 numberOfPoints: 9 relaxationTime: 2 acquisitionTime: 0.0005599999999999986 frequencyOffset: 3602.1600000140097,15096.064207000381 originFrequency: 600.36360216,150.975738136207 pulseStrength90: 31250 experimentNumber: 12 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,800 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-10-19T21:16:32.000Z isFt: true name: VS-20221020-Diterpen10/12 phc0: 462.4595,4.866768 phc1: -7.01102,0 type: NMR Spectrum DECIM: 2800 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 1.487193993181475 isComplex: false probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: hsqc groupDelay: 68 temperature: 300.1531 spectrumSize: 2048,2048 baseFrequency: 600.36,150.960642072 fieldStrength: 14.100412257822022 numberOfScans: 24 pulseSequence: hsqcedetgpsp.3 spectralWidth: 11.8975519454518,210.02237962588 numberOfPoints: 9 relaxationTime: 2 acquisitionTime: 0.0005599999999999986 frequencyOffset: 3602.1600000140097,15096.064207000381 originFrequency: 600.36360216,150.975738136207 pulseStrength90: 31250 experimentNumber: 12 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,800 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-10-20T05:47:24.000Z isFt: true name: VS-20221020-Diterpen10/13 phc0: -101.3347,4.592987 phc1: 109.5843,0 type: NMR Spectrum DECIM: 2800 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 1.487193993181475 isComplex: false probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: hmbc groupDelay: 68 temperature: 300.1509 spectrumSize: 2048,2048 baseFrequency: 600.36 fieldStrength: 14.100412257822022 numberOfScans: 32 pulseSequence: hmbcetgpl3nd spectralWidth: 11.8975519454518 numberOfPoints: 9 relaxationTime: 1.5 acquisitionTime: 0.0005599999999999986 frequencyOffset: 3602.1600000140097 originFrequency: 600.36360216 pulseStrength90: 31250 experimentNumber: 13 acquisitionScheme: 0 linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2022-10-20T09:20:43.000Z isFt: false name: VS-20221020-Diterpen10/14 phc0: 7.010132 phc1: -153.9 type: NMR FID DECIM: 612 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 0.000015300000000000016 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: 1d groupDelay: 68 temperature: 300.1526 spectrumSize: 32768 baseFrequency: 150.960642072 digitalFilter: 68 fieldStrength: 14.097408614576718 numberOfScans: 44 pulseSequence: zgpg30 spectralWidth: 216.456888805891 numberOfPoints: 14 relaxationTime: 15 acquisitionTime: 0.0001989000000000002 frequencyOffset: 15096.06399997665 originFrequency: 150.975738136 pulseStrength90: 20833.333333333332 experimentNumber: 14 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-10-20T09:20:43.000Z isFt: true name: VS-20221020-Diterpen10/14 phc0: 7.010132 phc1: -153.9 type: NMR Spectrum DECIM: 612 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 16.65052990814546 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: 1d groupDelay: 68 temperature: 300.1526 spectrumSize: 32768 baseFrequency: 150.960642072 fieldStrength: 14.097408614576718 numberOfScans: 44 pulseSequence: zgpg30 spectralWidth: 216.456888805891 numberOfPoints: 14 relaxationTime: 15 acquisitionTime: 0.0001989000000000002 frequencyOffset: 15096.06399997665 originFrequency: 150.975738136 pulseStrength90: 20833.333333333332 experimentNumber: 14 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-10-20T09:05:55.000Z isFt: false name: VS-20221020-Diterpen10/15 phc0: 107.1033 phc1: -323.925 type: NMR FID DECIM: 612 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 0.00001530000000000003 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: dept groupDelay: 68 temperature: 300.1487 spectrumSize: 32768 baseFrequency: 150.960642072 digitalFilter: 68 fieldStrength: 14.097408614576718 numberOfScans: 305 pulseSequence: deptsp135 spectralWidth: 216.456888805594 numberOfPoints: 11 relaxationTime: 2 acquisitionTime: 0.0001530000000000003 frequencyOffset: 15096.064207000381 originFrequency: 150.975738136207 pulseStrength90: 20833.333333333332 experimentNumber: 15 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-10-20T08:22:19.000Z isFt: false name: VS-20221020-Diterpen10/20 phc0: -81.40855 phc1: 7.716941 type: NMR FID DECIM: 2800 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 21 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.00006999999999999983 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 300.1476 spectrumSize: 65536 baseFrequency: 600.36 digitalFilter: 76 fieldStrength: 14.100412257822022 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 11.8975519454518 numberOfPoints: 6 relaxationTime: 2 acquisitionTime: 0.0003499999999999992 frequencyOffset: 3602.1600000140097 originFrequency: 600.36360216 pulseStrength90: 31250 experimentNumber: 20 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-10-20T08:22:19.000Z isFt: true name: VS-20221020-Diterpen10/20 phc0: -81.40855 phc1: 7.716941 type: NMR Spectrum DECIM: 2800 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 21 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 2.37951038909036 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 300.1476 spectrumSize: 65536 baseFrequency: 600.36 fieldStrength: 14.100412257822022 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 11.8975519454518 numberOfPoints: 6 relaxationTime: 2 acquisitionTime: 0.0003499999999999992 frequencyOffset: 3602.1600000140097 originFrequency: 600.36360216 pulseStrength90: 31250 experimentNumber: 20 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-10-22T18:38:52.000Z isFt: false name: VS-20221020-Diterpen10/30 phc0: -76.83507 phc1: 36.83434 type: NMR FID DECIM: 640 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 21 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 0.000015999999999999976 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 300.1515 spectrumSize: 65536 baseFrequency: 150.960642072 digitalFilter: 76 fieldStrength: 14.097408614576718 numberOfScans: 8192 pulseSequence: zgpg30 spectralWidth: 206.98689992035 numberOfPoints: 8 relaxationTime: 2 acquisitionTime: 0.00011199999999999982 frequencyOffset: 15096.064207000381 originFrequency: 150.975738136207 pulseStrength90: 20833.333333333332 experimentNumber: 30 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Info

InChI	InChI=1S/C20H32O4/c1-5-17(2)10-7-14-18(3)8-6-9-19(4,16(22)23)15(18)13(21)11-20(14,24)12-17/h5,13-15,21,24H,1,6-12H2,2-4H3,(H,22,23)
SMILES	C=CC1(C)CCC2C(O)(CC(O)C3C(C)(C(=O)O)CCCC23C)C1
InChI Key	RWNLMWOOQQHJJW-UHFFFAOYSA-N

Data and Resources

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p56.s301.d1749
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1749
Version
Author	Bathe U, Schmidt J, Frolov A, Soboleva A, Frank O, Dawid C, Tissier A.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:28:20.894615
MetadataModified	2024-09-23T09:33:59.583468
MetadataPublished	2024-01-18 15:58:23

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	NMR solvent : MeOD acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) Temperature : 300.1486 K magnetic field strength : 14.100412257822022 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : cosygpmfppqf Spectral Width : [11.8975519454518, 12.0004126250954] number of data points : 6 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
No additional information available for this Dataset.