Dataset

Myrcene 60/400/900 MHz in CDCl3 NMR data[Myrcene_100000ug700uL_CDCl3_1H_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.d1195
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1195
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 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CHLOROFORM-D

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : 3448

    Temperature : 305.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : single_pulse_dec

    Spectral Width : 18.74521883806515

    number of data points : 65536 points

    relaxation time measurement : 60 seconds

    Data-Source Molecule ID Data-Source
    31253 PubChem
    14916067 PubChem: Thomson Pharma
    123-35-3 ACToR
    3M39CZS25B FDA SRS
    MYRCENE clinicaltrials
    PD080528 ProbesDrugs
    526705 eMolecules
    10016287 NMRShiftDB
    SCHEMBL21622 SureChEMBL
    24584 Brenda
    17221 Rhea
    HMDB0038169 Human Metabolome Database
    CB0135735 ChemicalBook
    MTBLC17221 Metabolights
    6090 Brenda
    C06074 KEGG Ligand
    CHEMBL455491 ChEMBL
    17221 ChEBI
    MYRCENE rxnorm
    ZINC000001530331 ZINC
    LMPR0102010005 LipidMaps
    DTXSID6025692 EPA CompTox Dashboard
    J2.010I Nikkaji
    The data in this table is sourced from UniChem at EBI.