(1-Amino-1-phenylmethyl)phosphonic Acid (C7H10NO3P)
BMRB entry bmse000171
Entry DOI: doi:10.13018/BMSE000171
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000171.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000171.molAll files for
bmse000171Time Domain Data:
bmse000171.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| H13 | H1 | 7.440 | 4 |
| H13 | H1 | 7.396 | 4 |
| H14 | H2 | 7.440 | 4 |
| H14 | H2 | 7.396 | 4 |
| H15 | H3 | 7.440 | 4 |
| H15 | H3 | 7.396 | 4 |
| H16 | H4 | 7.440 | 4 |
| H16 | H4 | 7.396 | 4 |
| H17 | H5 | 7.440 | 4 |
| H17 | H5 | 7.396 | 4 |
| H18 | H6 | 4.239 | 1 |
| H18 | H6 | 4.202 | 1 |
| C1 | C11 | 131.377 | 4 |
| C1 | C11 | 131.362 | 4 |
| C1 | C11 | 130.701 | 4 |
| C1 | C11 | 130.682 | 4 |
| C1 | C11 | 130.367 | 4 |
| C1 | C11 | 130.322 | 4 |
| C2 | C12 | 131.377 | 4 |
| C2 | C12 | 131.362 | 4 |
| C2 | C12 | 130.701 | 4 |
| C2 | C12 | 130.682 | 4 |
| C2 | C12 | 130.367 | 4 |
| C2 | C12 | 130.322 | 4 |
| C3 | C13 | 131.377 | 4 |
| C3 | C13 | 131.362 | 4 |
| C3 | C13 | 130.701 | 4 |
| C3 | C13 | 130.682 | 4 |
| C3 | C13 | 130.367 | 4 |
| C3 | C13 | 130.322 | 4 |
| C4 | C14 | 131.377 | 4 |
| C4 | C14 | 131.362 | 4 |
| C4 | C14 | 130.701 | 4 |
| C4 | C14 | 130.682 | 4 |
| C4 | C14 | 130.367 | 4 |
| C4 | C14 | 130.322 | 4 |
| C5 | C15 | 131.377 | 4 |
| C5 | C15 | 131.362 | 4 |
| C5 | C15 | 130.701 | 4 |
| C5 | C15 | 130.682 | 4 |
| C5 | C15 | 130.367 | 4 |
| C5 | C15 | 130.322 | 4 |
| C6 | C16 | 137.909 | 1 |
| C6 | C16 | 137.867 | 1 |
| C7 | C17 | 58.324 | 1 |
| C7 | C17 | 57.060 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000171/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000171/nmr/set01/spectra/1H_13C_HSQC.png)