Dataset

Classics_Abietic[1]

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 Information

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

Classics_Abietic[1]HTML

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Related Molecule ⌄

(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p22.s174.d729
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D729
Version
Author	Berger S, Sicker D
Maintainer
Language	english
MetadataPublished	2024-06-17T10:08:04.000000Z
Related Molecule	(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 Temperature : 300 K magnetic field strength : 16.44413958677142 Tesla number of scans : 1 scans nuclear magnetic resonance pulse sequence : zg Spectral Width : 14.0576456906029 number of data points : 31 points relaxation time measurement : 1 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.