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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Pyridoxal (C8H9NO3)
BMRB entry bmse000110
Entry DOI: doi:10.13018/BMSE000110
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file: bmse000110.str
NMR-STAR interactive viewer
Structure file (mol/sdf): bmse000110.mol
All files for bmse000110
Time Domain Data: bmse000110.zip
View 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 - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | C1 | 17.515 | 1 |
| C2 | C2 | 120.065 | 1 |
| C3 | C3 | 72.508 | 1 |
| C4 | C4 | 102.018 | 1 |
| C5 | C5 | 148.071 | 1 |
| C6 | C6 | 140.956 | 4 |
| C7 | C7 | 139.526 | 4 |
| C8 | C8 | 161.572 | 1 |
| H14 | H13 | 2.469 | 1 |
| H13 | H14 | 2.469 | 1 |
| H15 | H15 | 2.469 | 1 |
| H16 | H16 | 7.578 | 1 |
| H17 | H17 | 5.243 | 2 |
| H18 | H18 | 5.052 | 2 |
| H19 | H19 | 6.556 | 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
