Dataset

20220520-VS-Diterpen 3[13]

This dataset contains NMR spectra obtained for the sample -20220520-VS-Diterpen 3date: 2022-05-21T03:43:13.000ZisFt: falsename: 20220520-VS-Diterpen 3/10phc0: -77.69504phc1: 1.987961type: NMR FIDDECIM: 2440aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 4.0.6DSPFVS: 21nucleus: 1Hreverse: falsesolvent: MeODdimension: 1increment: 0.000061000000000000175isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: protongroupDelay: 76temperature: 300.15spectrumSize: 65536baseFrequency: 600.36digitalFilter: 76fieldStrength: 14.100412257822022numberOfScans: 16pulseSequence: zg30spectralWidth: 13.6529284619938numberOfPoints: 12relaxationTime: 2acquisitionTime: 0.0006710000000000019frequencyOffset: 3602.1600000140097originFrequency: 600.36360216pulseStrength90: 31250experimentNumber: 10acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2022-05-21T05:47:23.000ZisFt: falsename: 20220520-VS-Diterpen 3/11phc0: 0,0phc1: 0,0type: NMR FIDDECIM: 2440aqMod: 3isFid: truetdOff: 0,0title: Parameter file, TopSpin 4.1.1DSPFVS: 20nucleus: 1H,1Hreverse: false,falsesolvent: MeODdimension: 2increment: 0.00006100000000000017isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: cosygroupDelay: 68temperature: 300.1529spectrumSize: 2048,2048baseFrequency: 600.36,600.36digitalFilter: 68fieldStrength: 14.100412257822022numberOfScans: 16pulseSequence: cosygpmfppqfspectralWidth: 13.6529284619938,14.0000611251376numberOfPoints: 6relaxationTime: 1.5acquisitionTime: 0.00030500000000000085frequencyOffset: 3602.1600000140097,3602.1600000140097originFrequency: 600.36360216,600.36360216pulseStrength90: 31250experimentNumber: 11acquisitionScheme: notPhaseSensitivelinearPredictionBin: 0,512lpNumberOfCoefficients: 0,100windowMultiplicationMode: 4,4date: 2022-05-21T05:47:23.000ZisFt: truename: 20220520-VS-Diterpen 3/11phc0: 0,0phc1: 0,0type: NMR SpectrumDECIM: 2440aqMod: 3isFid: falsetdOff: 0,0title: Parameter file, TopSpin 4.1.1DSPFVS: 20nucleus: 1H,1Hreverse: false,falsesolvent: MeODdimension: 2increment: 2.73058569239876isComplex: falseprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: cosygroupDelay: 68temperature: 300.1529spectrumSize: 2048,2048baseFrequency: 600.36,600.36fieldStrength: 14.100412257822022numberOfScans: 16pulseSequence: cosygpmfppqfspectralWidth: 13.6529284619938,14.0000611251376numberOfPoints: 6relaxationTime: 1.5acquisitionTime: 0.00030500000000000085frequencyOffset: 3602.1600000140097,3602.1600000140097originFrequency: 600.36360216,600.36360216pulseStrength90: 31250experimentNumber: 11acquisitionScheme: notPhaseSensitivelinearPredictionBin: 0,512lpNumberOfCoefficients: 0,100windowMultiplicationMode: 4,4date: 2022-05-21T11:32:11.000ZisFt: falsename: 20220520-VS-Diterpen 3/12phc0: -180.0876phc1: 0type: NMR FIDDECIM: 2440aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 4.1.1DSPFVS: 20nucleus: 13Creverse: falsesolvent: MeODdimension: 1increment: 0.000061000000000000175isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: hsqcgroupDelay: 68temperature: 300.1501spectrumSize: 2048baseFrequency: 600.36,150.960642072digitalFilter: 68fieldStrength: 56.06441599400882numberOfScans: 24pulseSequence: hsqcedetgpsp.3spectralWidth: 13.6529284619938,210.020279633083numberOfPoints: 411relaxationTime: 2acquisitionTime: 0.02501000000000007frequencyOffset: 3602.1600000140097,16605.670627996005originFrequency: 600.36360216,150.977247742628pulseStrength90: 31250experimentNumber: 12acquisitionScheme: Echo-antiecholinearPredictionBin: 800lpNumberOfCoefficients: 32windowMultiplicationMode: 4date: 2022-05-21T19:53:24.000ZisFt: falsename: 20220520-VS-Diterpen 3/13phc0: 10.4313,3.93194phc1: 25.82417,0type: NMR FIDDECIM: 2440aqMod: 3isFid: truetdOff: 0,0title: Parameter file, TopSpin 4.0.6DSPFVS: 20nucleus: 1H,13Creverse: false,falsesolvent: MeODdimension: 2increment: 0.00006100000000000017isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: hmbcgroupDelay: 68temperature: 300.149spectrumSize: 2048,2048baseFrequency: 600.36,150.960642072digitalFilter: 68fieldStrength: 14.100412257822022numberOfScans: 32pulseSequence: hmbcetgpl3ndspectralWidth: 13.6529284619938,219.958972815675numberOfPoints: 11relaxationTime: 1.5acquisitionTime: 0.0006100000000000017frequencyOffset: 3602.1600000140097,16605.67099997934originFrequency: 600.36360216,150.977247743pulseStrength90: 31250experimentNumber: 13acquisitionScheme: Echo-antiecholinearPredictionBin: 0,1024lpNumberOfCoefficients: 0,32windowMultiplicationMode: 3,4date: 2022-05-22T02:52:22.000ZisFt: falsename: 20220520-VS-Diterpen 3/14phc0: -51.13125phc1: 0type: NMR FIDDECIM: 612aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 4.0.9DSPFVS: 21nucleus: 13Creverse: falsesolvent: MeODdimension: 1increment: 0.000015300000000000026isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: c13groupDelay: 76temperature: 300.1509spectrumSize: 65536baseFrequency: 150.960642072digitalFilter: 76fieldStrength: 14.097408614576718numberOfScans: 8192pulseSequence: zgpg30spectralWidth: 216.454724474782numberOfPoints: 19relaxationTime: 2acquisitionTime: 0.00027540000000000046frequencyOffset: 16605.670627996005originFrequency: 150.977247742628pulseStrength90: 20833.333333333332experimentNumber: 14acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 0date: 2022-05-24T09:50:11.000ZisFt: falsename: 20220520-VS-Diterpen 3/15phc0: -69.92626phc1: 0.9708847type: NMR FIDDECIM: 2800aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 4.0.9DSPFVS: 21nucleus: 1Hreverse: falsesolvent: C6D6dimension: 1increment: 0.00007isComplex: trueprobeName: Z168379_0001 (CP2.1 TCI 500S2 H-C/N-D-05 Z XT)experiment: 1dgroupDelay: 76temperature: 299.9991spectrumSize: 65536baseFrequency: 500.13digitalFilter: 76fieldStrength: 11.746350827011339numberOfScans: 16pulseSequence: zg30spectralWidth: 14.2819081330604numberOfPoints: 14relaxationTime: 1acquisitionTime: 0.00091frequencyOffset: 3250.8450000250377originFrequency: 500.133250845pulseStrength90: 31250experimentNumber: 15acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Information

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/t18-,20+/m0/s1
SMILES	CC(C)C1=CC2=C(C=C1)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O
InChI Key	ISHVJVXYPLFKAL-AZUAARDMSA-N
Molecular Formula	C20H28O
Exact Mass	284.400 g/mol

Data and Resources

20220520-VS-Diterpen 3[13]HTML

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Related Molecule ⌄

(4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p56.s305.d1777
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1777
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	(4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

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 : 300.149 K magnetic field strength : 14.100412257822022 Tesla number of scans : 32 scans nuclear magnetic resonance pulse sequence : hmbcetgpl3nd Spectral Width : [13.6529284619938, 219.958972815675] number of data points : 11 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
CHEMBL428568	ChEMBL
70574	ChEBI
J588.651A	Nikkaji
11289118	PubChem
16376554	PubChem: Thomson Pharma
111327514	PubChem: Thomson Pharma
60061668	NMRShiftDB
MTBLC70574	Metabolights
ZINC000013302896	ZINC
SCHEMBL3706021	SureChEMBL
The data in this table is sourced from UniChem at EBI.