Dataset

20221118-VS-Diterpen 14.hmbc

This dataset contains NMR spectra obtained for the sample -20221118-VS-Diterpen 14date: 2022-11-18T11:24:06.000ZisFt: falsename: 20221118-VS-Diterpen 14/10phc0: -78.80284phc1: -8.602577type: NMR FIDDECIM: 2800aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 4.0.9DSPFVS: 21nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.0000699999999999998isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: protongroupDelay: 76temperature: 300.1508spectrumSize: 65536baseFrequency: 600.36digitalFilter: 76fieldStrength: 14.100412257822022numberOfScans: 8pulseSequence: zg30spectralWidth: 11.8975459967145numberOfPoints: 30relaxationTime: 2acquisitionTime: 0.0020299999999999945frequencyOffset: 3902.3399999678077originFrequency: 600.36390234pulseStrength90: 31250experimentNumber: 10acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2022-11-18T11:24:06.000ZisFt: truename: 20221118-VS-Diterpen 14/10phc0: -78.80284phc1: -8.602577type: NMR SpectrumDECIM: 2800aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 4.0.9DSPFVS: 21nucleus: 1Hreverse: falsesolvent: CDCl3dimension: 1increment: 0.41026020678325864isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: protongroupDelay: 76temperature: 300.1508spectrumSize: 65536baseFrequency: 600.36fieldStrength: 14.100412257822022numberOfScans: 8pulseSequence: zg30spectralWidth: 11.8975459967145numberOfPoints: 30relaxationTime: 2acquisitionTime: 0.0020299999999999945frequencyOffset: 3902.3399999678077originFrequency: 600.36390234pulseStrength90: 31250experimentNumber: 10acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2022-11-18T13:30:45.000ZisFt: falsename: 20221118-VS-Diterpen 14/11phc0: 0,0phc1: 0,0type: NMR FIDDECIM: 2800aqMod: 3isFid: truetdOff: 0,0title: Parameter file, TopSpin 4.0.9DSPFVS: 20nucleus: 1H,1Hreverse: false,falsesolvent: CDCl3dimension: 2increment: 0.00006999999999999982isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: cosygroupDelay: 68temperature: 300.1509spectrumSize: 2048,2048baseFrequency: 600.36,600.36digitalFilter: 68fieldStrength: 14.100412257822022numberOfScans: 16pulseSequence: cosygpmfppqfspectralWidth: 11.8975459967145,12.0004066249281numberOfPoints: 8relaxationTime: 1.5acquisitionTime: 0.0004899999999999987frequencyOffset: 3902.3399999678077,3902.3399999678077originFrequency: 600.36390234,600.36390234pulseStrength90: 31250experimentNumber: 11acquisitionScheme: notPhaseSensitivelinearPredictionBin: 0,512lpNumberOfCoefficients: 0,100windowMultiplicationMode: 4,4date: 2022-11-18T19:18:27.000ZisFt: falsename: 20221118-VS-Diterpen 14/12phc0: 103.6381,5.721686phc1: -1.94433,0type: NMR FIDDECIM: 2800aqMod: 3isFid: truetdOff: 0,0title: Parameter file, TopSpin 4.0.9DSPFVS: 20nucleus: 1H,13Creverse: false,falsesolvent: CDCl3dimension: 2increment: 0.0000699999999999998isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: hsqcgroupDelay: 68temperature: 300.1512spectrumSize: 2048,2048baseFrequency: 600.36,150.960642072digitalFilter: 68fieldStrength: 14.100412257822022numberOfScans: 24pulseSequence: hsqcedetgpsp.3spectralWidth: 11.8975459967145,200.034640311014numberOfPoints: 10relaxationTime: 2acquisitionTime: 0.0006299999999999983frequencyOffset: 3902.3399999678077,13586.457786999517originFrequency: 600.36390234,150.974228529787pulseStrength90: 31250experimentNumber: 12acquisitionScheme: Echo-antiecholinearPredictionBin: 0,800lpNumberOfCoefficients: 0,32windowMultiplicationMode: 4,4date: 2022-11-19T08:04:31.000ZisFt: falsename: 20221118-VS-Diterpen 14/13phc0: 223.915,192.479phc1: 40.1229,0type: NMR FIDDECIM: 2800aqMod: 3isFid: truetdOff: 0,0title: Parameter file, TopSpin 4.0.9DSPFVS: 20nucleus: 1H,13Creverse: false,falsesolvent: CDCl3dimension: 2increment: 0.00006999999999999982isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: hmbcgroupDelay: 68temperature: 300.1479spectrumSize: 2048,2048baseFrequency: 600.36,150.960642072digitalFilter: 68fieldStrength: 14.100412257822022numberOfScans: 48pulseSequence: hmbcetgpl3ndspectralWidth: 11.8975459967145,200.034640311014numberOfPoints: 13relaxationTime: 1.5acquisitionTime: 0.0008399999999999978frequencyOffset: 3902.3399999678077,13586.457786999517originFrequency: 600.36390234,150.974228529787pulseStrength90: 31250experimentNumber: 13acquisitionScheme: Echo-antiecholinearPredictionBin: 0,1024lpNumberOfCoefficients: 0,32windowMultiplicationMode: 3,4date: 2022-11-19T20:37:30.000ZisFt: falsename: 20221118-VS-Diterpen 14/14phc0: -48.25781phc1: -9.578789type: NMR FIDDECIM: 664aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 4.0.9DSPFVS: 21nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 0.00001660000000000004isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: c13groupDelay: 76temperature: 300.1507spectrumSize: 65536baseFrequency: 150.960642072digitalFilter: 76fieldStrength: 14.097408614576718numberOfScans: 14336pulseSequence: zgpg30spectralWidth: 199.507440581278numberOfPoints: 15relaxationTime: 2acquisitionTime: 0.00023240000000000058frequencyOffset: 13586.457786999517originFrequency: 150.974228529787pulseStrength90: 20833.333333333332experimentNumber: 14acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2022-11-19T22:22:27.000ZisFt: falsename: 20221118-VS-Diterpen 14/15phc0: 61.13795phc1: -247.1142type: NMR FIDDECIM: 664aqMod: 3isFid: truetdOff: 0title: Parameter file, TopSpin 4.0.9DSPFVS: 20nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 0.00001660000000000004isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: deptgroupDelay: 68temperature: 300.1513spectrumSize: 32768baseFrequency: 150.960642072digitalFilter: 68fieldStrength: 14.097408614576718numberOfScans: 2000pulseSequence: deptsp135spectralWidth: 199.507440581278numberOfPoints: 12relaxationTime: 2acquisitionTime: 0.00018260000000000045frequencyOffset: 13586.457786999517originFrequency: 150.974228529787pulseStrength90: 20833.333333333332experimentNumber: 15acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1date: 2022-11-19T22:22:27.000ZisFt: truename: 20221118-VS-Diterpen 14/15phc0: 61.13795phc1: -247.1142type: NMR SpectrumDECIM: 664aqMod: 3isFid: falsetdOff: 0title: Parameter file, TopSpin 4.0.9DSPFVS: 20nucleus: 13Creverse: falsesolvent: CDCl3dimension: 1increment: 18.137040052843453isComplex: trueprobeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)experiment: deptgroupDelay: 68temperature: 300.1513spectrumSize: 32768baseFrequency: 150.960642072fieldStrength: 14.097408614576718numberOfScans: 2000pulseSequence: deptsp135spectralWidth: 199.507440581278numberOfPoints: 12relaxationTime: 2acquisitionTime: 0.00018260000000000045frequencyOffset: 13586.457786999517originFrequency: 150.974228529787pulseStrength90: 20833.333333333332experimentNumber: 15acquisitionScheme: 0linearPredictionBin: 0lpNumberOfCoefficients: 0windowMultiplicationMode: 1

Chemical Info

molecular Image
InChI InChI=1S/C20H28O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,16-17,21H,5,8-9,11H2,1-4H3,(H,22,23)
SMILES CC(C)C1=CC=C2C(=C1)C(O)CC1C(C)(C(=O)O)CCCC21C
InChI Key GPFVBJYXFRIOFB-UHFFFAOYSA-N
Molecular Formula C20H28O3
Exact Mass 316.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p56.s295.d1712
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1712
Version
Author Bathe U, Schmidt J, Frolov A, Soboleva A, Frank O, Dawid C, Tissier A.
Maintainer
Language english
MetadataCreated 2024-04-22T16:07:10.234905
MetadataModified 2024-09-23T09:31:47.602160
MetadataPublished 2024-01-18 15:58:23
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
NMR solvent : CDCl3

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 : 300.1479 K

magnetic field strength : 14.100412257822022 Tesla

number of scans : 48 scans

nuclear magnetic resonance pulse sequence : hmbcetgpl3nd

Spectral Width : [11.8975459967145, 200.034640311014]

number of data points : 13 points

relaxation time measurement : 1.5 seconds

Data-Source Molecule ID Data-Source
10448477 PubChem
MolPort-001-741-120 MolPort
70103433 NMRShiftDB
182923 ChEBI
15469711 PubChem: Thomson Pharma
23912305 eMolecules
MCULE-6970640274 Mcule
The data in this table is sourced from UniChem at EBI.