N-Acetylneuraminic Acid (C11H19NO9)
BMRB entry bmse000057
Entry DOI: doi:10.13018/BMSE000057
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Gareth Westler, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000057.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000057.molAll files for
bmse000057Time Domain Data:
bmse000057.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 |
|---|---|---|---|
| C9 | C1 | 72.909 | 1 |
| C7 | C2 | 54.968 | 1 |
| C8 | C4 | 71.251 | 1 |
| C5 | C5 | 70.005 | 1 |
| C11 | C7 | 99.105 | 1 |
| C6 | C8 | 73.015 | 1 |
| C2 | C10 | 42.09 | 1 |
| C3 | C15 | 66.006 | 1 |
| C1 | C17 | 24.819 | 1 |
| H33 | H22 | 3.978 | 1 |
| H31 | H23 | 3.903 | 1 |
| H32 | H24 | 3.503 | 1 |
| H29 | H25 | 4.019 | 1 |
| H30 | H27 | 3.752 | 1 |
| H25 | H29 | 2.009 | 1 |
| H26 | H30 | 2.009 | 1 |
| H27 | H33 | 3.718 | 1 |
| H28 | H34 | 3.718 | 1 |
| H23 | H36 | 2.045 | 1 |
| H24 | H37 | 2.045 | 1 |
| H22 | H38 | 2.045 | 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
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
