Alpha-naphthoic Acid (C11 H8 O2)

bmst000299 Theoretical Data

Entry STAR file: bmst000299.str
Generated Data for: alpha-naphthoic acid
BMRB Entry DOI: doi:10.13018/BMST000299
PDB file: bmst000299

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Natural Isotopic formula weight: 172.1800200000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1H17.091
2C2126.771
3C3129.313
4C4125.460
5C5130.163
6C6129.401
7C7136.879
8C8136.304
9C9132.241
10C10130.694
11C11126.506
12C12172.957
13H158.745
14H168.850
15H178.835
16H189.025
17H1910.609
18H209.156
19H2110.263

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