Dataset

Eucalyptol.1d

This dataset contains NMR spectra obtained for the sample -Eucalyptol date: 2023-12-20T08:13:50.000Z isFt: true name: Eucalyptol/1 phc0: -104.08 phc1: 0 type: NMR Spectrum DECIM: 1664 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 21 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.25676395212719616 isComplex: true probeName: Z114607_0176 (PA BBO 600S3 BBF-H-D-05 Z SP) experiment: 1d groupDelay: 76 temperature: 298.0001 spectrumSize: 65536 baseFrequency: 600.13 fieldStrength: 14.095010340939984 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 20.0275882659213 numberOfPoints: 79 relaxationTime: 5 acquisitionTime: 0.003244799999999995 frequencyOffset: 3706.048000026385 originFrequency: 600.133706048 pulseStrength90: 27472.527472527472 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-12-20T08:30:01.000Z isFt: true name: Eucalyptol/2 phc0: -124.5834 phc1: 97.91927 type: NMR Spectrum DECIM: 554.666666666667 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.3 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 9.1893296754355 isComplex: true probeName: Z114607_0176 (PA BBO 600S3 BBF-H-D-05 Z SP) experiment: 1d groupDelay: 67.9918823242188 temperature: 298 spectrumSize: 32768 baseFrequency: 150.902808526 fieldStrength: 14.092007848400833 numberOfScans: 300 pulseSequence: zgpg30 spectralWidth: 238.922571561323 numberOfPoints: 27 relaxationTime: 2 acquisitionTime: 0.00036053333333299636 frequencyOffset: 15089.569999986452 originFrequency: 150.917898096 pulseStrength90: 21739.130434782608 experimentNumber: 2 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Info

molecular Image
InChI InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+
SMILES CC1(C)O[C@]2(C)CC[C@H]1CC2
InChI Key WEEGYLXZBRQIMU-WAAGHKOSSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p80.s701.d3455
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3455
Version
Author Brodie W. Bulcock, Rachel Chen, Ernest Lacey, Yit-Heng Chooi, and Gavin R. Flematti
Maintainer
Language english
MetadataCreated 2025-02-03T15:47:16.126903
MetadataModified 2025-02-03T15:47:16.126915
MetadataPublished 2024-08-30 10:54:00
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : 1H

NMR spectrum by dimensionality : 1

NMR probe : Z114607_0176 (PA BBO 600S3 BBF-H-D-05 Z SP)

Temperature : 298.0001 K

magnetic field strength : 14.095010340939984 Tesla

number of scans : 16 scans

nuclear magnetic resonance pulse sequence : zg30

Spectral Width : 20.0275882659213

number of data points : 79 points

relaxation time measurement : 5 seconds

Data-Source Molecule ID Data-Source
CHEMBL1231862 ChEMBL
27961 ChEBI
MOFPAY CCDC
HMDB0004472 Human Metabolome Database
CNL PDBe
27961 Rhea
CB2853653 ChemicalBook
MTBLC27961 Metabolights
60021443 NMRShiftDB
16007804 PubChem: Thomson Pharma
SCHEMBL41020 SureChEMBL
PD124881 ProbesDrugs
DB03852 DrugBank
The data in this table is sourced from UniChem at EBI.