N(alpha)-Acetyl-DL-Ornithine (C7 H14 N2 O3)

bmst000203 Theoretical Data

Entry STAR file: bmst000203.str
Generated Data for: N(alpha)-Acetyl-DL-Ornithine
BMRB Entry DOI: doi:10.13018/BMST000203
PDB file: bmst000203

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Natural Isotopic formula weight: 174.1976600000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C155.653
2N2126.029
3C3187.671
4C432.660
5C5173.084
6C829.428
7C923.174
8C1146.440
9N1237.284
10H135.303
11H146.578
12H153.032
13H162.238
14H176.727
15H182.918
16H192.264
17H203.268
18H213.206
19H222.515
20H233.499
21H243.588
22H250.880
23H260.261

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