4-aminobenzoic Acid (C7 H7 N O2)

bmst000162 Theoretical Data

Entry STAR file: bmst000162.str
Generated Data for: 4-aminobenzoic acid
BMRB Entry DOI: doi:10.13018/BMST000162
PDB file: bmst000162

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Natural Isotopic formula weight: 137.1359800000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1H19.221
2H29.434
3H37.553
4H47.646
5H53.943
6H63.948
7H76.143
8C8139.275
9C9140.691
10C10117.551
11C11118.072
12C12124.893
13C13156.784
14C14177.438
15N1579.116

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