Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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2-(4-Acetyl-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)ethanone synonyms



Graphical representations:

2-(4-Acetyl-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)ethanone image

View large 3D structure

Molecular Formula: C20 H22 O7

Natural Isotopic Abundance Mass: 374.38448

Mono-Isotopic Molecular Masses:

  • C12N14: 374.1365530609
  • C13N14: 394.2036498169
  • C12N15: 374.1365530609
  • C13N15: 394.2036498169

InChI String: InChI=1S/C20H22O7/c1-12(21)13-6-7-16(17(8-13)23-2)27-11-15(22)14-9-18(24-3)20(26-5)19(10-14)25-4/h6-10H,11H2,1-5H3

Canonical and Isomeric SMILES: CC(C1=CC(=C(C=C1)OCC(C2=CC(=C(C(=C2)OC)OC)OC)=O)OC)=O


PubChem Substance (SID):   n/a
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 52
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,