Dataset

Linalool 60/400/900 MHz in CDCl3 NMR data[Linalool_100000ug200uL_CDCl3_1HNMR_900MHz_JDX.jdx]

NMR data for linalool contains: 1H NMR acquired at 60 MHz, as well as 1D: 1H,13C 2D: COSY, HSQC and HMBC acquired 400 MHz, as well as 1D: 1H 2D: COSY acquired 900 MHz (Bruker AVANCE NMR, 5mm TCI cryogenic probe) in CDCl3 (2019-10-07)

https://doi.org/10.7910/DVN/KUEDTG, Harvard Dataverse, V2

Chemical Information

molecular Image
InChI InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
SMILES C=CC(C)(O)CCC=C(C)C
InChI Key CDOSHBSSFJOMGT-UHFFFAOYSA-N
Molecular Formula C10H18O
Exact Mass 154.250 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s210.d1106
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1106
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21T14:26:13.000000Z
Related Molecule
  • 3,7-dimethylocta-1,6-dien-3-ol
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : zg

    Spectral Width :

    number of data points : 262144 points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    CHEBI:17580 chebi
    CHEMBL25306 chembl
    20316 surechembl
    6549 pubchem
    D81QY6I88E fdasrs
    2469 gtopdb
    PD048658 probes_and_drugs
    135998 brenda
    149157 brenda
    219424 brenda
    228758 brenda
    2852 brenda
    43269 brenda
    49180 brenda
    HMDB0036100 hmdb
    51121745 bindingdb
    Molport-001-783-101 molport
    The data in this table is sourced from UniChem at EBI.