Dataset

Classics_Abietic.hmbc

This dataset contains NMR spectra obtained for the sample -Classics_Abietic date: 2006-09-12T16:40:07.000Z isFt: false name: Classics_Abietic/1 phc0: -122.965 phc1: -11.6 type: NMR FID DECIM: 16 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.00005079999999999983 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: proton groupDelay: -1 temperature: 300 spectrumSize: 65536 baseFrequency: 700.15 digitalFilter: 71.625 fieldStrength: 16.44413958677142 numberOfScans: 1 pulseSequence: zg spectralWidth: 14.0576456906029 numberOfPoints: 31 relaxationTime: 1 acquisitionTime: 0.001523999999999995 frequencyOffset: 4200.900000000729 originFrequency: 700.1542009 pulseStrength90: 29411.764705882353 experimentNumber: 1 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2006-09-12T16:40:07.000Z isFt: true name: Classics_Abietic/1 phc0: -122.965 phc1: -11.6 type: NMR Spectrum DECIM: 16 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.46858818968676336 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: proton groupDelay: -1 temperature: 300 spectrumSize: 65536 baseFrequency: 700.15 fieldStrength: 16.44413958677142 numberOfScans: 1 pulseSequence: zg spectralWidth: 14.0576456906029 numberOfPoints: 31 relaxationTime: 1 acquisitionTime: 0.001523999999999995 frequencyOffset: 4200.900000000729 originFrequency: 700.1542009 pulseStrength90: 29411.764705882353 experimentNumber: 1 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2007-12-06T07:13:34.000Z isFt: false name: Classics_Abietic/2 phc0: -51.4 phc1: 0 type: NMR FID DECIM: 4 aqMod: 1 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 10 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000011799999999999984 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: apt groupDelay: -1 temperature: 298 spectrumSize: 131072 baseFrequency: 176.052858 digitalFilter: 66.625 fieldStrength: 16.440636731038314 numberOfScans: 512 pulseSequence: aptsp.ber spectralWidth: 240.655048240644 numberOfPoints: 47 relaxationTime: 2 acquisitionTime: 0.0005427999999999992 frequencyOffset: 20246.078670027146 originFrequency: 176.07310407867 pulseStrength90: 20000 experimentNumber: 2 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2007-12-06T07:13:34.000Z isFt: true name: Classics_Abietic/2 phc0: -51.4 phc1: 0 type: NMR Spectrum DECIM: 4 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 10 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 5.231631483492261 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: apt groupDelay: -1 temperature: 298 spectrumSize: 131072 baseFrequency: 176.052858 fieldStrength: 16.440636731038314 numberOfScans: 512 pulseSequence: aptsp.ber spectralWidth: 240.655048240644 numberOfPoints: 47 relaxationTime: 2 acquisitionTime: 0.0005427999999999992 frequencyOffset: 20246.078670027146 originFrequency: 176.07310407867 pulseStrength90: 20000 experimentNumber: 2 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2007-12-05T10:22:53.000Z isFt: false name: Classics_Abietic/3 phc0: -66.22875,0 phc1: -15,0 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.0000896 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: cosy groupDelay: -1 temperature: 298 spectrumSize: 1024,1024 baseFrequency: 700.15,700.15 digitalFilter: 72.125 fieldStrength: 16.44413958677142 numberOfScans: 8 pulseSequence: cosygpmfph spectralWidth: 7.97019978511628,7.99921479413518 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0008064 frequencyOffset: 2730.5849999947895,2730.5849999947895 originFrequency: 700.152730585,700.152730585 pulseStrength90: 27777.777777777777 experimentNumber: 3 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2007-12-05T10:22:53.000Z isFt: true name: Classics_Abietic/3 phc0: -66.22875,0 phc1: -15,0 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.8855777539018088 isComplex: false probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: cosy groupDelay: -1 temperature: 298 spectrumSize: 1024,1024 baseFrequency: 700.15,700.15 fieldStrength: 16.44413958677142 numberOfScans: 8 pulseSequence: cosygpmfph spectralWidth: 7.97019978511628,7.99921479413518 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0008064 frequencyOffset: 2730.5849999947895,2730.5849999947895 originFrequency: 700.152730585,700.152730585 pulseStrength90: 27777.777777777777 experimentNumber: 3 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2007-12-05T11:38:48.000Z isFt: false name: Classics_Abietic/4 phc0: -9.2327,88.63593 phc1: -7,-180.8 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.0000896 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: noesy groupDelay: -1 temperature: 298 spectrumSize: 1024,1024 baseFrequency: 700.15,700.15 digitalFilter: 72.125 fieldStrength: 16.44413958677142 numberOfScans: 8 pulseSequence: noesygpph spectralWidth: 7.97019978511628,7.99921479413518 numberOfPoints: 12 relaxationTime: 2 acquisitionTime: 0.0009855999999999999 frequencyOffset: 2730.5849999947895,2730.5849999947895 originFrequency: 700.152730585,700.152730585 pulseStrength90: 27777.777777777777 experimentNumber: 4 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2007-12-05T11:38:48.000Z isFt: true name: Classics_Abietic/4 phc0: -9.2327,88.63593 phc1: -7,-180.8 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.7245636168287527 isComplex: false probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: noesy groupDelay: -1 temperature: 298 spectrumSize: 1024,1024 baseFrequency: 700.15,700.15 fieldStrength: 16.44413958677142 numberOfScans: 8 pulseSequence: noesygpph spectralWidth: 7.97019978511628,7.99921479413518 numberOfPoints: 12 relaxationTime: 2 acquisitionTime: 0.0009855999999999999 frequencyOffset: 2730.5849999947895,2730.5849999947895 originFrequency: 700.152730585,700.152730585 pulseStrength90: 27777.777777777777 experimentNumber: 4 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2007-12-05T13:28:06.000Z isFt: false name: Classics_Abietic/5 phc0: -103.9844,169.9498 phc1: 38.8,44 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00008959999999999998 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hsqc groupDelay: -1 temperature: 298 spectrumSize: 1024,1024 baseFrequency: 700.15,176.052858 digitalFilter: 72.125 fieldStrength: 16.44413958677142 numberOfScans: 4 pulseSequence: hsqcedetgpsp spectralWidth: 7.97020137915034,159.990523460763 numberOfPoints: 20 relaxationTime: 2 acquisitionTime: 0.0017023999999999997 frequencyOffset: 2590.5549999833966,13908.175782006538 originFrequency: 700.152590555,176.066766175782 pulseStrength90: 27777.777777777777 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2007-12-05T13:28:06.000Z isFt: true name: Classics_Abietic/5 phc0: -103.9844,169.9498 phc1: 38.8,44 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.41948428311317576 isComplex: false probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hsqc groupDelay: -1 temperature: 298 spectrumSize: 1024,1024 baseFrequency: 700.15,176.052858 fieldStrength: 16.44413958677142 numberOfScans: 4 pulseSequence: hsqcedetgpsp spectralWidth: 7.97020137915034,159.990523460763 numberOfPoints: 20 relaxationTime: 2 acquisitionTime: 0.0017023999999999997 frequencyOffset: 2590.5549999833966,13908.175782006538 originFrequency: 700.152590555,176.066766175782 pulseStrength90: 27777.777777777777 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2007-12-05T14:06:22.000Z isFt: false name: Classics_Abietic/6 phc0: -97.1078,0 phc1: 9.599999,0 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.0000896000000000001 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hmbc groupDelay: -1 temperature: 298 spectrumSize: 1024,512 baseFrequency: 700.15,176.052858 digitalFilter: 72.125 fieldStrength: 16.44413958677142 numberOfScans: 8 pulseSequence: hmbcgpl2ndqf spectralWidth: 7.97020137915033,199.984554888321 numberOfPoints: 17 relaxationTime: 2 acquisitionTime: 0.0014336000000000017 frequencyOffset: 2590.5549999833966,17077.12722600263 originFrequency: 700.152590555,176.069935127226 pulseStrength90: 29411.764705882353 experimentNumber: 6 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4 date: 2007-12-05T14:06:22.000Z isFt: true name: Classics_Abietic/6 phc0: -97.1078,0 phc1: 9.599999,0 type: NMR Spectrum DECIM: 32 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.49813758619689563 isComplex: false probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hmbc groupDelay: -1 temperature: 298 spectrumSize: 1024,512 baseFrequency: 700.15,176.052858 fieldStrength: 16.44413958677142 numberOfScans: 8 pulseSequence: hmbcgpl2ndqf spectralWidth: 7.97020137915033,199.984554888321 numberOfPoints: 17 relaxationTime: 2 acquisitionTime: 0.0014336000000000017 frequencyOffset: 2590.5549999833966,17077.12722600263 originFrequency: 700.152590555,176.069935127226 pulseStrength90: 29411.764705882353 experimentNumber: 6 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4

Chemical Info

molecular Image
InChI InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
SMILES CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1
InChI Key RSWGJHLUYNHPMX-ONCXSQPRSA-N
Molecular Formula C20H30O2
Exact Mass 302.500 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p22.s174.d733
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D733
Version
Author Berger S, Sicker D
Maintainer
Language english
MetadataCreated 2025-02-03T15:22:05.119523
MetadataModified 2025-02-03T15:22:05.119529
MetadataPublished 2024-06-17 10:08:04
Related Molecule
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : 1H , 13C

NMR spectrum by dimensionality : 2

NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006

Temperature : 298 K

irradiation frequency : 700.15 MHz , 176.052858 MHz

magnetic field strength : 16.44413958677142 Tesla

number of scans : 8 scans

nuclear magnetic resonance pulse sequence : hmbcgpl2ndqf

Spectral Width : 7.97020137915033 , 199.984554888321

number of data points : 17 points

relaxation time measurement : 2 seconds

Data-Source Molecule ID Data-Source
10569 PubChem
SCHEMBL28888 SureChEMBL
V3DHX33184 FDA SRS
PD011897 ProbesDrugs
30079519 eMolecules
6882806 eMolecules
147849 Brenda
3524 Brenda
169638 Brenda
MTBLC28987 Metabolights
20191826 NMRShiftDB
16889676 PubChem: Thomson Pharma
50442901 BindingDB
CB1381555 ChemicalBook
A9H PDBe
DTXSID7022047 EPA CompTox Dashboard
LMPR0104050001 LipidMaps
ZINC000002267806 ZINC
J10.135D Nikkaji
YAWMOY CCDC
C06087 KEGG Ligand
CHEMBL71893 ChEMBL
28987 ChEBI
The data in this table is sourced from UniChem at EBI.