Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Phenylcoumaran Biphenyl Acetate

Phenylcoumaran_biphenyl_acetate synonyms


Graphical representations:


View large 3D structure

Molecular Formula: C44H50O10

Natural Isotopic Abundance Mass: 738.8618

Mono-Isotopic Molecular Masses:

  • C12N14: 738.340397826
  • C13N14: 782.4880106892
  • C12N15: 738.340397826
  • C13N15: 782.4880106892

InChI string: InChI=1S/C44H50O10/c1-11-13-27-15-31-23(3)39(53-41(31)35(17-27)47-7)29-19-33(43(51-25(5)45)37(21-29)49-9)34-20-30(22-38(50-10)44(34)52-26(6)46)40-24(4)32-16-28(14-12-2)18-36(48-8)42(32)54-40/h15-24,39-40H,11-14H2,1-10H3/t23-,24+,39-,40+

USDA_NMR_database: 169

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,