Methyl N-acetyl-alpha-D-glucosaminide (C9H17NO6)
BMRB entry bmse000196
Entry DOI: doi:10.13018/BMSE000196
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000196.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000196.molAll files for
bmse000196Time Domain Data:
bmse000196.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 |
|---|---|---|---|
| C6 | C1 | 56.329 | 1 |
| C8 | C2 | 74.368 | 4 |
| C9 | C3 | 100.785 | |
| C7 | C5 | 73.817 | 4 |
| C5 | C6 | 72.662 | 4 |
| C4 | C8 | 177.781 | 1 |
| C3 | C13 | 63.243 | 1 |
| C1 | C15 | 24.595 | 1 |
| C2 | C16 | 57.842 | 1 |
| H26 | H17 | 4.751 | 1 |
| H28 | H18 | 3.897 | 4 |
| H29 | H19 | 3.897 | 1 |
| H27 | H20 | 3.732 | 4 |
| H25 | H21 | 3.469 | 4 |
| H23 | H25 | 3.732 | 1 |
| H24 | H26 | 3.732 | 1 |
| H18 | H28 | 2.028 | 1 |
| H17 | H29 | 2.028 | 1 |
| H19 | H30 | 2.028 | 1 |
| H20 | H31 | 3.376 | 1 |
| H21 | H32 | 3.376 | 1 |
| H22 | H33 | 3.376 | 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/bmse000196/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/bmse000196/nmr/set01/spectra/1H_13C_HSQC.png)