(1-amino-1-phenylmethyl)phosphonic Acid (C7 H10 N O3 P)
bmst000208 Theoretical Data
Entry STAR file: bmst000208.str
Generated Data for: (1-amino-1-phenylmethyl)phosphonic acid
BMRB Entry DOI: doi:10.13018/BMST000208
PDB file: bmst000208
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Natural Isotopic formula weight: 187.1329610000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | H1 | 8.539 |
| 2 | H2 | 8.637 |
| 3 | H3 | 8.505 |
| 4 | H4 | 9.033 |
| 5 | H5 | 8.292 |
| 6 | H6 | 4.436 |
| 7 | H7 | 1.642 |
| 8 | H8 | 1.957 |
| 9 | H9 | 8.618 |
| 10 | H10 | 3.514 |
| 11 | C11 | 135.485 |
| 12 | C12 | 136.178 |
| 13 | C13 | 134.917 |
| 14 | C14 | 134.314 |
| 15 | C15 | 136.601 |
| 16 | C16 | 143.517 |
| 17 | C17 | 60.436 |
| 18 | N18 | 43.957 |
| 19 | P22 | 27.668 |
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