Dataset

Eucalyptol[2]

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 Information

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
Exact Mass 154.250 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p80.s701.d3456
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3456
Version
Author Brodie W. Bulcock, Rachel Chen, Ernest Lacey, Yit-Heng Chooi, and Gavin R. Flematti
Maintainer
Language english
MetadataPublished 2024-08-30T10:54:00.000000Z
Related Molecule
  • nfdi4chem-mol6143 (Unknown Molecule)
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

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

    Temperature : 298 K

    magnetic field strength : 14.092007848400833 Tesla

    number of scans : 300 scans

    nuclear magnetic resonance pulse sequence : zgpg30

    Spectral Width : 238.922571561323

    number of data points : 27 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    DB03852 drugbank
    CHEBI:27961 chebi
    CNL rcsb_pdb
    41020 surechembl
    PD124881 probes_and_drugs
    MOFPAY CCDC
    HMDB0004472 hmdb
    Molport-003-666-059 molport
    The data in this table is sourced from UniChem at EBI.