BMRB

Biological Magnetic Resonance Data Bank


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

4-Hydroxycinnamic Acid ()

bmst000090 Theoretical Data

Entry STAR file: bmst000090.str
Generated Data for: 4-Hydroxycinnamic acid
BMRB Entry DOI: doi:10.13018/BMST000090
PDB file: bmst000090

Displaying

Natural Isotopic formula weight:

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1134.451
2C2143.808
3C3120.382
4C4122.165
5C5154.830
6C6121.327
7C7132.660
8C8168.894
9C9179.186
10H139.122
11H148.587
12H157.541
13H168.197
14H179.093
15H187.680
16H194.846
17H206.218

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