Dataset

Myrcene 60/400/900 MHz in CDCl3 NMR data[Mycene_3120ug200uL_CDCl3_HSQC_400MHz_Jeol.jdf]

NMR data for myrcene contains: 1H NMR acquired at 60 MHz, as well as 1D: 1H,13C 2D: COSY, HSQC and HMBC acquired 400 MHz (Jeol 400 MHz spectrometer with SuperCOOL Probe), 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/BBYECY, Harvard Dataverse, V2

Chemical Information

molecular Image
InChI InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3
SMILES C=CC(=C)CCC=C(C)C
InChI Key UAHWPYUMFXYFJY-UHFFFAOYSA-N
Molecular Formula C10H16
Exact Mass 136.230 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s217.d1197
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1197
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
  • 7-methyl-3-methylideneocta-1,6-diene
    • Field Value
    Measurement Technique 2d
    Measurement Variables
    NMR solvent : CHLOROFORM-D

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

    NMR probe : 3448

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hsqcad_auto.jxp

    Spectral Width : [18.74521883806515, 170.1050644511075]

    number of data points : 1024 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    CHEBI:17221 chebi
    LMPR0102010005 lipidmaps
    CHEMBL455491 chembl
    21622 surechembl
    31253 pubchem
    3M39CZS25B fdasrs
    PD080528 probes_and_drugs
    24584 brenda
    6090 brenda
    HMDB0038169 hmdb
    Molport-001-792-515 molport
    The data in this table is sourced from UniChem at EBI.