Dataset

Abietic acid.cosy

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.d1386
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1386
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 correlation spectroscopy
    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 : cosygpmfph

    Spectral Width : [7.97019978511628, 7.99921479413518]

    number of data points : 7 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    10569 PubChem
    SCHEMBL28888 SureChEMBL
    V3DHX33184 FDA SRS
    PD011897 ProbesDrugs
    30079519 eMolecules
    6882806 eMolecules
    147849 Brenda
    3524 Brenda
    169638 Brenda
    MTBLC28987 Metabolights
    20191826 NMRShiftDB
    16889676 PubChem: Thomson Pharma
    50442901 BindingDB
    CB1381555 ChemicalBook
    A9H PDBe
    DTXSID7022047 EPA CompTox Dashboard
    LMPR0104050001 LipidMaps
    ZINC000002267806 ZINC
    J10.135D Nikkaji
    YAWMOY CCDC
    C06087 KEGG Ligand
    CHEMBL71893 ChEMBL
    28987 ChEBI
    The data in this table is sourced from UniChem at EBI.