Dataset

Chamazulene.proton

This dataset contains NMR spectra obtained for the sample -Chamazulene date: 2008-03-20T10:22:07.000Z isFt: true name: Chamazulene/1 phc0: 54.79976 phc1: -8.4 type: NMR FID DECIM: 32 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 12 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.00008319999999999994 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: proton groupDelay: -1 temperature: 300 spectrumSize: 16384 baseFrequency: 600.13 digitalFilter: 72.125 fieldStrength: 14.095010340939984 numberOfScans: 8 pulseSequence: zg spectralWidth: 10.0138089073298 numberOfPoints: 16 relaxationTime: 1 acquisitionTime: 0.0012479999999999991 frequencyOffset: 2820.611000061035 originFrequency: 600.132820611 pulseStrength90: 24752.475247524755 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2008-03-15T23:46:01.000Z isFt: true name: Chamazulene/2 phc0: 68.7127 phc1: 20.8 type: NMR FID DECIM: 4 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 10 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000014400000000000003 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: apt groupDelay: -1 temperature: 300 spectrumSize: 32768 baseFrequency: 150.902749 digitalFilter: 66.625 fieldStrength: 14.092002289585412 numberOfScans: 4096 pulseSequence: aptsp.ber spectralWidth: 230.070686481855 numberOfPoints: 11 relaxationTime: 1 acquisitionTime: 0.00014400000000000003 frequencyOffset: 17052.010637002015 originFrequency: 150.919801010637 pulseStrength90: 18518.51851851852 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2008-03-15T23:46:32.000Z isFt: false name: Chamazulene/3 phc0: -179.3321,0 phc1: -5.2,0 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00008319999999999994 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: cosy groupDelay: -1 temperature: 300 spectrumSize: 1024,1024 baseFrequency: 600.13,600.13 digitalFilter: 72.125 fieldStrength: 14.095010340939984 numberOfScans: 8 pulseSequence: cosygpmfph spectralWidth: 10.0138089073298,9.99878669174724 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.00016639999999999987 frequencyOffset: 2820.611000061035,2820.611000061035 originFrequency: 600.132820611,600.132820611 pulseStrength90: 23809.52380952381 experimentNumber: 3 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2008-03-16T02:17:56.000Z isFt: false name: Chamazulene/5 phc0: -147.6524,-11.79688 phc1: 12,28 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00008319999999999994 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: hsqc groupDelay: -1 temperature: 300 spectrumSize: 1024,1024 baseFrequency: 600.13,150.902809 digitalFilter: 72.125 fieldStrength: 14.095010340939984 numberOfScans: 8 pulseSequence: hsqcetgpsp spectralWidth: 10.0138089073298,169.903042289205 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.00016639999999999987 frequencyOffset: 2820.611000061035,12826.738764999845 originFrequency: 600.132820611,150.915635738765 pulseStrength90: 23809.52380952381 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2008-03-16T02:59:18.000Z isFt: false name: Chamazulene/6 phc0: -179.3321,0 phc1: -5.2,0 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00008319999999999994 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: hmbc groupDelay: -1 temperature: 300 spectrumSize: 1024,1024 baseFrequency: 600.13,150.902809 digitalFilter: 72.125 fieldStrength: 14.095010340939984 numberOfScans: 16 pulseSequence: hmbcgpl2ndqf spectralWidth: 10.0138089073298,169.903042289205 numberOfPoints: 3 relaxationTime: 2 acquisitionTime: 0.00016639999999999987 frequencyOffset: 2820.611000061035,12826.738764999845 originFrequency: 600.132820611,150.915635738765 pulseStrength90: 23809.52380952381 experimentNumber: 6 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4 date: 2008-03-22T13:38:20.000Z isFt: false name: Chamazulene/4 phc0: -27.69616,88.61367 phc1: -12,-174.8 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00008319999999999992 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: noesy groupDelay: -1 temperature: 300 spectrumSize: 1024,1024 baseFrequency: 600.13,600.13 digitalFilter: 72.125 fieldStrength: 14.095010340939984 numberOfScans: 64 pulseSequence: noesyph spectralWidth: 10.0138089073298,9.99878669174724 numberOfPoints: 7 relaxationTime: 2 acquisitionTime: 0.0004991999999999996 frequencyOffset: 2820.611000061035,2820.611000061035 originFrequency: 600.132820611,600.132820611 pulseStrength90: 23809.52380952381 experimentNumber: 4 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4

Chemical Information

InChI	InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3
SMILES	CCC1=CC2=C(C)C=CC2=C(C)C=C1
InChI Key	GXGJIOMUZAGVEH-UHFFFAOYSA-N
Molecular Formula	C14H16
Exact Mass	184.280 g/mol

Data and Resources

Chamazulene.protonHTML

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Related Molecule ⌄

7-ethyl-1,4-dimethylazulene

Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p42.s259.d1509
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1509
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataPublished	2023-12-24 21:57:47
Related Molecule	7-ethyl-1,4-dimethylazulene

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 TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 Temperature : 300 K magnetic field strength : 14.095010340939984 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : zg Spectral Width : 10.0138089073298 number of data points : 16 points relaxation time measurement : 1 seconds

Data-Source Molecule ID	Data-Source
CB9156807	ChemicalBook
DB15931	DrugBank
3573	ChEBI
J9.436F	Nikkaji
LMPR0103410002	LipidMaps
ZINC000000968466	ZINC
DTXSID70200939	EPA CompTox Dashboard
CHEMBL495665	ChEMBL
C09633	KEGG Ligand
HMDB0036470	Human Metabolome Database
10719	PubChem
SCHEMBL180449	SureChEMBL
20213347	NMRShiftDB
15042161	PubChem: Thomson Pharma
PD143830	ProbesDrugs
529-05-5	ACToR
Z439UH6E5F	FDA SRS
31265310	eMolecules
The data in this table is sourced from UniChem at EBI.