Beta-alanine (C3 H7 N O2)

bmst000301 Theoretical Data

Entry STAR file: bmst000301.str
Generated Data for: beta-alanine
BMRB Entry DOI: doi:10.13018/BMST000301
PDB file: bmst000301

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Natural Isotopic formula weight: 89.0931800000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1175.181
2C236.679
3N536.318
4C639.899
5H74.036
6H82.942
7H96.265
8H101.023
9H110.375
10H124.187
11H134.013

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