L-Kynurenine (C10 H12 N2 O3)

bmst000191 Theoretical Data

Entry STAR file: bmst000191.str
Generated Data for: L-Kynurenine
BMRB Entry DOI: doi:10.13018/BMST000191
PDB file: bmst000191

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Natural Isotopic formula weight: 208.2138800000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1119.299
2C2141.282
3C3138.177
4C4120.528
5C545.748
6C6123.072
7C7156.756
8C854.146
9C9212.314
10C10190.991
11N1184.842
12N1240.764
13H167.691
14H178.293
15H188.828
16H197.486
17H204.729
18H214.421
19H225.872
20H234.686
21H2410.441
22H251.688
23H260.921
24H276.438

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