Np mrd loader

Record Information
Version1.0
Created at2023-02-02 00:01:45 UTC
Updated at2024-05-13 01:14:08 UTC
NP-MRD IDNP0331488
Secondary Accession NumbersNone
Natural Product Identification
Common NameThorectidol Acetate
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC24H32O4
Average Mass384.5160 Da
Monoisotopic Mass384.23006 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
COC1=CC(OC(C)=O)=CC2=C1OC(C)(CCC1=C(C)CCCC1(C)C)C=C2
InChI Identifier
InChI=1S/C24H32O4/c1-16-8-7-11-23(3,4)20(16)10-13-24(5)12-9-18-14-19(27-17(2)25)15-21(26-6)22(18)28-24/h9,12,14-15H,7-8,10-11,13H2,1-6H3
InChI KeyVCENDWPOQZUYQM-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C6D6, experimental)davewill@chem.ubc.caNot AvailableNot Available2024-05-11View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C6D6, experimental)davewill@chem.ubc.caNot AvailableNot Available2024-05-11View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, C6D6, experimental)davewill@chem.ubc.caNot AvailableNot Available2024-05-11View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C6D6, experimental)davewill@chem.ubc.caNot AvailableNot Available2024-05-11View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, C6D6, experimental)davewill@chem.ubc.caNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C6D6, experimental)davewill@chem.ubc.caNot AvailableNot Available2024-05-11View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C6D6, experimental)davewill@chem.ubc.caNot AvailableNot Available2024-05-11View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
elegans
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
External LinksNot Available
References
General References
  1. Williams DE, Cassel J, Zhu JL, Yang JX, de Voogd NJ, Matainaho T, Salvino JM, Wang YA, Montaner LJ, Tietjen I, Andersen RJ: Thorectidiol A Isolated from the Marine Sponge Dactylospongia elegans Disrupts Interactions of the SARS-CoV-2 Spike Receptor Binding Domain with the Host ACE2 Receptor. J Nat Prod. 2023 Mar 24;86(3):582-588. doi: 10.1021/acs.jnatprod.2c01030. Epub 2023 Jan 19. [PubMed:36657039 ]