5-(acetylamino)-2-nitrobenzoic Acid (C9 H8 N2 O5)

bmst000214 Theoretical Data

Entry STAR file: bmst000214.str
Generated Data for: 5-(acetylamino)-2-nitrobenzoic acid
BMRB Entry DOI: doi:10.13018/BMST000214
PDB file: bmst000214

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Natural Isotopic formula weight: 224.1702200000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C125.677
2C2122.083
3C3132.870
4C4126.461
5C5150.307
6C6156.241
7C7140.813
8C8175.498
9C9180.264
10N10149.698
11N11390.472
12H173.897
13H183.667
14H192.808
15H207.747
16H219.432
17H2210.783
18H237.234
19H246.841

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