Dataset

VS-20220603-Diterpen3.hmbc

This dataset contains NMR spectra obtained for the sample -VS-20220603-Diterpen3date: 2022-06-03T08:31:59.000ZisFt: falsename: VS-20220603-Diterpen3/10phc0: -79.64499phc1: 3.89258type: NMR FIDDECIM: 2440aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 4.1.1DSPFVS: 21nucleus: 1Hreverse: falsesolvent: C6D6dimension: 1increment: 0.00006100000000000017isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: protongroupDelay: 76temperature: 300.1494spectrumSize: 65536baseFrequency: 600.36digitalFilter: 76fieldStrength: 14.100412257822022numberOfScans: 8pulseSequence: zg30spectralWidth: 13.6529284619938numberOfPoints: 10relaxationTime: 2acquisitionTime: 0.0005490000000000015frequencyOffset: 3602.1600000140097originFrequency: 600.36360216pulseStrength90: 31250experimentNumber: 10acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2022-06-03T21:19:07.000ZisFt: falsename: VS-20220603-Diterpen3/13phc0: 2.528518phc1: 0type: NMR FIDDECIM: 2800aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 4.1.1DSPFVS: 20nucleus: 13Creverse: falsesolvent: C6D6dimension: 1increment: 0.00006999999999999983isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: hmbcgroupDelay: 68temperature: 300.152spectrumSize: 2048baseFrequency: 600.36,150.960642072digitalFilter: 68fieldStrength: 56.06441599400882numberOfScans: 48pulseSequence: hmbcetgpl3ndspectralWidth: 11.8975519454518,219.961172186009numberOfPoints: 523relaxationTime: 1.5acquisitionTime: 0.03653999999999991frequencyOffset: 3602.1600000140097,15096.064207000381originFrequency: 600.36360216,150.975738136207pulseStrength90: 31250experimentNumber: 13acquisitionScheme: Echo-antiecholinearPredictionBin: 1024lpNumberOfCoefficients: 32windowMultiplicationMode: 4

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.s312.d1810
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1810
Version
Author Bathe U, Schmidt J, Frolov A, Soboleva A, Frank O, Dawid C, Tissier A.
Maintainer
Language english
MetadataCreated 2024-04-22T16:07:04.912089
MetadataModified 2024-09-23T09:31:46.723870
MetadataPublished 2024-01-18 15:58:23
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
NMR solvent : C6D6

acquisition nucleus : ['13C']

NMR spectrum by dimensionality : 1

NMR probe : Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)

Temperature : 300.152 K

magnetic field strength : 56.06441599400882 Tesla

number of scans : 48 scans

nuclear magnetic resonance pulse sequence : hmbcetgpl3nd

Spectral Width : [11.8975519454518, 219.961172186009]

number of data points : 523 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.