Dataset

VS-20220502-Diterpen 5[13]

This dataset contains NMR spectra obtained for the sample -VS-20220502-Diterpen 5 date: 2022-05-04T13:19:02.000Z isFt: false name: VS-20220502-Diterpen 5/10 phc0: -80.08459 phc1: 1.425274 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: 0.0000699999999999998 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: proton groupDelay: 76 temperature: 300.1475 spectrumSize: 65536 baseFrequency: 600.36 digitalFilter: 76 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 11.8975459967145 numberOfPoints: 54 relaxationTime: 2 acquisitionTime: 0.0037099999999999898 frequencyOffset: 3902.3399999678077 originFrequency: 600.36390234 pulseStrength90: 31250 experimentNumber: 10 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-05-04T13:19:02.000Z isFt: true name: VS-20220502-Diterpen 5/10 phc0: -80.08459 phc1: 1.425274 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: 0.22448199993800944 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: proton groupDelay: 76 temperature: 300.1475 spectrumSize: 65536 baseFrequency: 600.36 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 11.8975459967145 numberOfPoints: 54 relaxationTime: 2 acquisitionTime: 0.0037099999999999898 frequencyOffset: 3902.3399999678077 originFrequency: 600.36390234 pulseStrength90: 31250 experimentNumber: 10 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-05-04T15:25:40.000Z isFt: false name: VS-20220502-Diterpen 5/11 phc0: 0 phc1: 0 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: 0.0000699999999999998 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: cosy groupDelay: 68 temperature: 300.1484 spectrumSize: 2048 baseFrequency: 600.36,600.36 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: cosygpmfppqf spectralWidth: 11.8975459967145,12.0004066249281 numberOfPoints: 267 relaxationTime: 1.5 acquisitionTime: 0.01861999999999995 frequencyOffset: 3902.3399999678077,3902.3399999678077 originFrequency: 600.36390234,600.36390234 pulseStrength90: 31250 experimentNumber: 11 acquisitionScheme: notPhaseSensitive linearPredictionBin: 512 lpNumberOfCoefficients: 100 windowMultiplicationMode: 4 date: 2022-05-04T21:13:20.000Z isFt: false name: VS-20220502-Diterpen 5/12 phc0: 130.4941,0 phc1: -33.6,0 type: NMR FID DECIM: 2800 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.0.6 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: 300.1472 spectrumSize: 2048,2048 baseFrequency: 600.36,150.960642072 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 24 pulseSequence: hsqcedetgpsp.3 spectralWidth: 11.8975459967145,210.020279633083 numberOfPoints: 28 relaxationTime: 2 acquisitionTime: 0.001889999999999995 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: 2022-05-04T21:13:20.000Z isFt: true name: VS-20220502-Diterpen 5/12 phc0: 130.4941,0 phc1: -33.6,0 type: NMR Spectrum DECIM: 2800 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.0.6 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 0.4406498517301667 isComplex: false probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: hsqc groupDelay: 68 temperature: 300.1472 spectrumSize: 2048,2048 baseFrequency: 600.36,150.960642072 fieldStrength: 14.100412257822022 numberOfScans: 24 pulseSequence: hsqcedetgpsp.3 spectralWidth: 11.8975459967145,210.020279633083 numberOfPoints: 28 relaxationTime: 2 acquisitionTime: 0.001889999999999995 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: 2022-05-05T03:36:37.000Z isFt: false name: VS-20220502-Diterpen 5/13 phc0: 182.0381 phc1: 0 type: NMR FID DECIM: 2800 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 0.0000699999999999998 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: hmbc groupDelay: 68 temperature: 300.151 spectrumSize: 2048 baseFrequency: 600.36,150.960642072 digitalFilter: 68 fieldStrength: 56.06441599400882 numberOfScans: 24 pulseSequence: hmbcetgpl3nd spectralWidth: 11.8975459967145,219.958972815675 numberOfPoints: 523 relaxationTime: 1.5 acquisitionTime: 0.0365399999999999 frequencyOffset: 3902.3399999678077,16605.67099997934 originFrequency: 600.36390234,150.977247743 pulseStrength90: 31250 experimentNumber: 13 acquisitionScheme: Echo-antiecho linearPredictionBin: 1024 lpNumberOfCoefficients: 32 windowMultiplicationMode: 4 date: 2022-05-05T09:43:19.000Z isFt: false name: VS-20220502-Diterpen 5/14 phc0: -60.47674 phc1: 11.18057 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: 300.148 spectrumSize: 65536 baseFrequency: 150.960642072 digitalFilter: 76 fieldStrength: 14.097408614576718 numberOfScans: 7168 pulseSequence: zgpg30 spectralWidth: 216.454724474782 numberOfPoints: 12 relaxationTime: 2 acquisitionTime: 0.00016830000000000027 frequencyOffset: 16605.670627996005 originFrequency: 150.977247742628 pulseStrength90: 20833.333333333332 experimentNumber: 14 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-05-05T09:43:19.000Z isFt: true name: VS-20220502-Diterpen 5/14 phc0: -60.47674 phc1: 11.18057 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: 19.677702224980184 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 300.148 spectrumSize: 65536 baseFrequency: 150.960642072 fieldStrength: 14.097408614576718 numberOfScans: 7168 pulseSequence: zgpg30 spectralWidth: 216.454724474782 numberOfPoints: 12 relaxationTime: 2 acquisitionTime: 0.00016830000000000027 frequencyOffset: 16605.670627996005 originFrequency: 150.977247742628 pulseStrength90: 20833.333333333332 experimentNumber: 14 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C20H32O/c1-7-14(2)9-10-16-15(3)17(21)13-18-19(4,5)11-8-12-20(16,18)6/h7,9,16-18,21H,1,3,8,10-13H2,2,4-6H3
SMILES C=CC(C)=CCC1C(=C)C(O)CC2C(C)(C)CCCC12C
InChI Key UITXFWAOWQMNFN-UHFFFAOYSA-N
Molecular Formula C20H32O
Exact Mass 288.500 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p56.s304.d1772
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1772
Version
Author Bathe U, Schmidt J, Frolov A, Soboleva A, Frank O, Dawid C, Tissier A.
Maintainer
Language english
MetadataPublished 2024-01-18T15:58:23.000000Z
Related Molecule
  • 4a,8,8-trimethyl-3-methylidene-4-(3-methylpenta-2,4-dienyl)-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    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 : 300.151 K

    magnetic field strength : 56.06441599400882 Tesla

    number of scans : 24 scans

    nuclear magnetic resonance pulse sequence : hmbcetgpl3nd

    Spectral Width : [11.8975459967145, 219.958972815675]

    number of data points : 523 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    163095283 PubChem
    The data in this table is sourced from UniChem at EBI.