BMRB

Biological Magnetic Resonance Data Bank


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

V-c-CA

V-c-CA bmse010148 - Data

V_c_CA synonyms

4-methoxy phenyl coumaran diacetate

Wikipedia:

Graphical representations:

V_c_CA

View large 3D structure

Molecular Formula: C25H28O8

Natural Isotopic Abundance Mass: 456.48502

Mono-Isotopic Molecular Masses:

  • C12N14: 456.1784178756
  • C13N14: 481.2622888206
  • C12N15: 456.1784178756
  • C13N15: 481.2622888206

InChI string: InChI=1S/C25H28O8/c1-15(26)31-10-6-7-17-11-19-20(14-32-16(2)27)24(33-25(19)23(12-17)30-5)18-8-9-21(28-3)22(13-18)29-4/h6-9,11-13,20,24H,10,14H2,1-5H3/b7-6+/t20-,24+/m0/s1

USDA_NMR_database: 221

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