Np mrd loader

Record Information
Version2.0
Created at2023-02-14 12:01:01 UTC
Updated at2024-09-03 04:15:59 UTC
NP-MRD IDNP0331513
Natural Product DOIhttps://doi.org/10.57994/0479
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(3,4-dimethoxyphenyl)-1,2-propane dione
Description1-(3,4-Dimethoxyphenyl)propane-1,2-dione belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. 1-(3,4-dimethoxyphenyl)-1,2-propane dione was first documented in 2023 (PMID: 36762483). Based on a literature review very few articles have been published on 1-(3,4-dimethoxyphenyl)propane-1,2-dione.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC11H12O4
Average Mass208.2130 Da
Monoisotopic Mass208.07356 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
COC1=C(OC)C=C(C=C1)C(=O)C(C)=O
InChI Identifier
InChI=1S/C11H12O4/c1-7(12)11(13)8-4-5-9(14-2)10(6-8)15-3/h4-6H,1-3H3
InChI KeyCWGHXUXZAZZJAA-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D_DEPT NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)shaolidong@ynutcm.edu.cnNot AvailableNot Available2024-05-11View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)shaolidong@ynutcm.edu.cnNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)shaolidong@ynutcm.edu.cnNot AvailableNot Available2024-05-11View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)shaolidong@ynutcm.edu.cnNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)shaolidong@ynutcm.edu.cnNot AvailableNot Available2024-05-11View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500.33, CDCl3, simulated)Not AvailableNot AvailableNot Available2024-05-11View Spectrum
Species
Species of Origin
Species NameSourceReference
fragrans
      Not Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassMethoxybenzenes
Direct ParentDimethoxybenzenes
Alternative Parents
Substituents
  • Dimethoxybenzene
  • O-dimethoxybenzene
  • Phenylpropane
  • Anisole
  • Benzoyl
  • Phenol ether
  • Phenoxy compound
  • Aryl ketone
  • Alkyl aryl ether
  • Alpha-diketone
  • Ketone
  • Ether
  • Organooxygen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1382832
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1748229
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Xiao WW, Zhang HL, Wang CF, Chen Y, Zhan R, Li D, Shao LD: Chemical Synthesis Enables the Configurational Determination of Myristriol, a Highly Oxygenated Phenylpropanoid from Myristica fragrans Houtt. Chem Biodivers. 2023 Mar;20(3):e202201075. doi: 10.1002/cbdv.202201075. Epub 2023 Feb 20. [PubMed:36762483 ]