Phenylacetylglycine (C10H11NO3)
BMRB entry bmse000658
Entry DOI: doi:10.13018/BMSE000658
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000658.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000658.molAll files for
bmse000658Time Domain Data:
bmse000658.zipView the GISSMO record for this entry.
Sample 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 - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| N11 | N4 | 132.013 | 4 |
| C6 | C5 | 44.928 | 1 |
| C8 | C6 | 137.62 | 1 |
| C9 | C7 | 177.253 | 1 |
| C4 | C8 | 131.632 | 4 |
| C5 | C9 | 130.020 | 4 |
| C7 | C10 | 46.137 | 1 |
| C2 | C11 | 132.013 | 4 |
| C3 | C12 | 131.632 | 4 |
| C1 | C13 | 130.020 | 4 |
| C10 | C14 | 179.398 | 1 |
| H20 | H15 | 3.657 | 1 |
| H21 | H16 | 3.657 | 1 |
| H18 | H17 | 7.405 | 4 |
| H19 | H18 | 7.346 | 4 |
| H22 | H20 | 3.734 | 1 |
| H23 | H21 | 3.734 | 1 |
| H16 | H22 | 7.405 | 4 |
| H17 | H23 | 7.346 | 4 |
| H15 | H24 | 7.405 | 4 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
