BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetyl-2,6-dimethoxy Phenoxy)-3-hydroxypropan-1-one

1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetyl-2,6-dimethoxy Phenoxy)-3-hydroxypropan-1-one bmse010240 - Data

1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetyl-2,6-dimethoxy Phenoxy)-3-hydroxypropan-1-one synonyms

1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetyl-2,6-dimethoxy phenoxy)-3-hydroxypropan-1-one

Wikipedia:

Graphical representations:

1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetyl-2,6-dimethoxy phenoxy)-3-hydroxypropan-1-one image

View large 3D structure

Molecular Formula: C23 H26 O10

Natural Isotopic Abundance Mass: 462.44654

Mono-Isotopic Molecular Masses:

  • C12N14: 462.1525970556
  • C13N14: 485.229758325
  • C12N15: 462.1525970556
  • C13N15: 485.229758325

InChI String: InChI=1/C23H26O10/c1-12(25)14-7-16(28-3)23(17(8-14)29-4)33-20(11-24)21(27)15-9-18(30-5)22(32-13(2)26)19(10-15)31-6/h7-10,20,24H,11H2,1-6H3

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

Beilstein
1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetyl-2,6-dimethoxy phenoxy)-3-hydroxypropan-1-one

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 79
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, https://www.nature.com/articles/sdata201773