N-Acetyl-D-glucosamine (C8H15NO6)
BMRB entry bmse000231
Entry DOI: doi:10.13018/BMSE000231
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Gareth Westler, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000231.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000231.molAll files for
bmse000231Time Domain Data:
bmse000231.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 |
|---|---|---|---|
| C8 | C1 | 97.635 | 6 |
| C5 | C2 | 59.382 | 6 |
| C7 | C3 | 76.593 | 6 |
| C6 | C4 | 72.750 | 6 |
| C4 | C5 | 78.660 | 6 |
| C2 | C6 | 63.426 | 6 |
| C3 | C7 | 177.490 | 6 |
| C1 | C8 | 24.888 | 6 |
| H25 | H16 | 5.191 | 6 |
| H22 | H17 | 3.869 | 6 |
| H24 | H18 | 3.760 | 6 |
| H23 | H19 | 3.481 | 6 |
| H21 | H20 | 3.845 | 6 |
| H19 | H21 | 3.829 | 6 |
| H20 | H22 | 3.816 | 6 |
| H18 | H23 | 2.043 | 1 |
| H17 | H24 | 2.043 | 1 |
| H16 | H25 | 2.043 | 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/bmse000231/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/bmse000231/nmr/set01/spectra/1H_13C_HSQC.png)