Dataset

VS-20220531-Diterpen3.cosy

This dataset contains NMR spectra obtained for the sample -VS-20220531-Diterpen3 date: 2022-05-31T14:38:51.000Z isFt: false name: VS-20220531-Diterpen3/10 phc0: -77.10563 phc1: 4.809348 type: NMR FID DECIM: 2440 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.0.9 DSPFVS: 21 nucleus: 1H reverse: false solvent: C6D6 dimension: 1 increment: 0.00006100000000000017 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: proton groupDelay: 76 temperature: 300.1519 spectrumSize: 65536 baseFrequency: 600.36 digitalFilter: 76 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 13.6529284619938 numberOfPoints: 59 relaxationTime: 2 acquisitionTime: 0.00353800000000001 frequencyOffset: 3602.1600000140097 originFrequency: 600.36360216 pulseStrength90: 31250 experimentNumber: 10 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-05-31T14:38:51.000Z isFt: true name: VS-20220531-Diterpen3/10 phc0: -77.10563 phc1: 4.809348 type: NMR Spectrum DECIM: 2440 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.0.9 DSPFVS: 21 nucleus: 1H reverse: false solvent: C6D6 dimension: 1 increment: 0.23539531831023794 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: proton groupDelay: 76 temperature: 300.1519 spectrumSize: 65536 baseFrequency: 600.36 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 13.6529284619938 numberOfPoints: 59 relaxationTime: 2 acquisitionTime: 0.00353800000000001 frequencyOffset: 3602.1600000140097 originFrequency: 600.36360216 pulseStrength90: 31250 experimentNumber: 10 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-05-31T16:43:00.000Z isFt: false name: VS-20220531-Diterpen3/11 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 2440 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: C6D6 dimension: 2 increment: 0.00006100000000000017 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: cosy groupDelay: 68 temperature: 300.1529 spectrumSize: 2048,2048 baseFrequency: 600.36,600.36 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: cosygpmfppqf spectralWidth: 13.6529284619938,14.0000611251376 numberOfPoints: 6 relaxationTime: 1.5 acquisitionTime: 0.00030500000000000085 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: 2022-05-31T16:43:00.000Z isFt: true name: VS-20220531-Diterpen3/11 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2440 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: C6D6 dimension: 2 increment: 2.73058569239876 isComplex: false probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: cosy groupDelay: 68 temperature: 300.1529 spectrumSize: 2048,2048 baseFrequency: 600.36,600.36 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: cosygpmfppqf spectralWidth: 13.6529284619938,14.0000611251376 numberOfPoints: 6 relaxationTime: 1.5 acquisitionTime: 0.00030500000000000085 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: 2022-05-31T22:27:40.000Z isFt: false name: VS-20220531-Diterpen3/12 phc0: -444.7308,185.4236 phc1: 8.233569,0 type: NMR FID DECIM: 2440 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.0.9 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: C6D6 dimension: 2 increment: 0.000061000000000000175 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: hsqc groupDelay: 68 temperature: 300.1508 spectrumSize: 2048,2048 baseFrequency: 600.36,150.960642072 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 24 pulseSequence: hsqcedetgpsp.3 spectralWidth: 13.6529284619938,210.020279633083 numberOfPoints: 9 relaxationTime: 2 acquisitionTime: 0.0004880000000000014 frequencyOffset: 3602.1600000140097,16605.670627996005 originFrequency: 600.36360216,150.977247742628 pulseStrength90: 31250 experimentNumber: 12 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,800 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-06-01T22:37:16.000Z isFt: false name: VS-20220531-Diterpen3/13 phc0: -201.3522,181.6698 phc1: -180.0911,0 type: NMR FID DECIM: 2440 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: C6D6 dimension: 2 increment: 0.000061000000000000175 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: hmbc groupDelay: 68 temperature: 300.1489 spectrumSize: 2048,2048 baseFrequency: 600.36,150.960642072 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 32 pulseSequence: hmbcetgpl3nd spectralWidth: 13.6529284619938,219.958972815675 numberOfPoints: 9 relaxationTime: 1.5 acquisitionTime: 0.0004880000000000014 frequencyOffset: 3602.1600000140097,16605.67099997934 originFrequency: 600.36360216,150.977247743 pulseStrength90: 31250 experimentNumber: 13 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2022-06-01T05:26:38.000Z isFt: false name: VS-20220531-Diterpen3/14 phc0: -70.58755 phc1: 23.1 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: C6D6 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: 300.1509 spectrumSize: 65536 baseFrequency: 150.960642072 digitalFilter: 76 fieldStrength: 14.097408614576718 numberOfScans: 8192 pulseSequence: zgpg30 spectralWidth: 216.454724474782 numberOfPoints: 20 relaxationTime: 2 acquisitionTime: 0.00029070000000000045 frequencyOffset: 16605.670627996005 originFrequency: 150.977247742628 pulseStrength90: 20833.333333333332 experimentNumber: 14 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 0 date: 2022-06-01T05:26:38.000Z isFt: true name: VS-20220531-Diterpen3/14 phc0: -70.58755 phc1: 23.1 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: C6D6 dimension: 1 increment: 11.39235391972537 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 300.1509 spectrumSize: 65536 baseFrequency: 150.960642072 fieldStrength: 14.097408614576718 numberOfScans: 8192 pulseSequence: zgpg30 spectralWidth: 216.454724474782 numberOfPoints: 20 relaxationTime: 2 acquisitionTime: 0.00029070000000000045 frequencyOffset: 16605.670627996005 originFrequency: 150.977247742628 pulseStrength90: 20833.333333333332 experimentNumber: 14 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 0

Chemical Info

molecular Image
InChI InChI=1S/C20H28O/c1-13(2)14-7-8-16-15(11-14)17(21)12-18-19(3,4)9-6-10-20(16,18)5/h7-8,11,13,18H,6,9-10,12H2,1-5H3
SMILES CC(C)C1=CC2=C(C=C1)C1(C)CCCC(C)(C)C1CC2=O
InChI Key ISHVJVXYPLFKAL-UHFFFAOYSA-N
Molecular Formula C20H28O
Exact Mass 284.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p56.s300.d1744
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1744
Version
Author Bathe U, Schmidt J, Frolov A, Soboleva A, Frank O, Dawid C, Tissier A.
Maintainer
Language english
MetadataCreated 2024-04-22T16:27:12.303757
MetadataModified 2024-09-23T09:33:52.724758
MetadataPublished 2024-01-18 15:58:23
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
NMR solvent : C6D6

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 : 300.1529 K

magnetic field strength : 14.100412257822022 Tesla

number of scans : 16 scans

nuclear magnetic resonance pulse sequence : cosygpmfppqf

Spectral Width : [13.6529284619938, 14.0000611251376]

number of data points : 6 points

relaxation time measurement : 1.5 seconds

Data-Source Molecule ID Data-Source
16425709 PubChem: Thomson Pharma
11335109 PubChem
60061045 NMRShiftDB
The data in this table is sourced from UniChem at EBI.