Anthranilic Acid (C7 H7 N O2)

bmst000023 Theoretical Data

Entry STAR file: bmst000023.str
Generated Data for: anthranilic acid
BMRB Entry DOI: doi:10.13018/BMST000023
PDB file: bmst000023

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Natural Isotopic formula weight: 137.1359800000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1114.662
2C2135.287
3C3133.691
4C4114.222
5C5108.475
6C6150.552
7C7174.183
8N882.784
9H117.734
10H128.324
11H139.285
12H147.489
13H154.443
14H168.995
15H176.308

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