Methyl 4-aminobutyrate (C5 H11 N O2)

bmst000326 Theoretical Data

Entry STAR file: bmst000326.str
Generated Data for: Methyl 4-aminobutyrate
BMRB Entry DOI: doi:10.13018/BMST000326
PDB file: bmst000326

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Natural Isotopic formula weight: 117.1463400000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C142.917
2C224.754
3C3177.710
4C430.142
5C550.394
6N637.239
7H93.546
8H103.566
9H112.749
10H122.828
11H133.176
12H143.258
13H154.882
14H164.812
15H174.908
16H180.880
17H190.436

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