Dataset

Abietic acid.noesy

Chemical Information

molecular Image
InChI InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
SMILES CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1
InChI Key RSWGJHLUYNHPMX-ONCXSQPRSA-N
Molecular Formula C20H30O2
Exact Mass 302.500 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s240.d1383
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1383
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2023-12-24 21:57:47
Related Molecule
  • (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
    • Field Value
    Measurement Technique n
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006

    Temperature : 298 K

    magnetic field strength : 16.44413958677142 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : noesygpph

    Spectral Width : [7.97019978511628, 7.99921479413518]

    number of data points : 9 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    CHEBI:28987 chebi
    LMPR0104050001 lipidmaps
    A9H rcsb_pdb
    CHEMBL71893 chembl
    28888 surechembl
    10569 pubchem
    V3DHX33184 fdasrs
    PD011897 probes_and_drugs
    YAWMOY CCDC
    147849 brenda
    169638 brenda
    191931 brenda
    3524 brenda
    1074345 bindingdb
    50075461 bindingdb
    50075858 bindingdb
    50076796 bindingdb
    50076987 bindingdb
    50576986 bindingdb
    51175520 bindingdb
    Molport-002-507-350 molport
    The data in this table is sourced from UniChem at EBI.