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 ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 184.888 |
| 2 | C2 | 48.635 |
| 3 | C3 | 23.935 |
| 4 | C4 | 23.395 |
| 5 | C5 | 26.424 |
| 6 | C6 | 60.445 |
| 7 | N8 | 50.277 |
| 8 | H10 | 4.021 |
| 9 | H11 | 3.360 |
| 10 | H12 | 2.535 |
| 11 | H13 | 2.161 |
| 12 | H14 | 2.681 |
| 13 | H15 | 2.096 |
| 14 | H16 | 2.759 |
| 15 | H17 | 2.610 |
| 16 | H18 | 3.893 |
| 17 | H19 | 6.347 |
| 18 | H20 | 1.568 |
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