DL-pipecolic Acid (C6 H11 N O2)

bmst000168 Theoretical Data

Entry STAR file: bmst000168.str
Generated Data for: DL-pipecolic acid
BMRB Entry DOI: doi:10.13018/BMST000168
PDB file: bmst000168

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Natural Isotopic formula weight: 129.1570400000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1184.888
2C248.635
3C323.935
4C423.395
5C526.424
6C660.445
7N850.277
8H104.021
9H113.360
10H122.535
11H132.161
12H142.681
13H152.096
14H162.759
15H172.610
16H183.893
17H196.347
18H201.568

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