4-Pyridoxic Acid (C8H9NO4)
BMRB entry bmse000930
Entry DOI: doi:10.13018/BMSE000930
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000930.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000930.molAll files for
bmse000930Time Domain Data:
bmse000930.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C5 | C6 | 135.761 | 4 |
| C5 | C6 | 150.124 | 4 |
| C6 | C7 | 135.761 | 4 |
| C6 | C7 | 150.124 | 4 |
| C7 | C8 | 157.312 | 1 |
| C4 | C9 | 135.761 | 4 |
| C4 | C9 | 150.124 | 4 |
| C3 | C10 | 63.307 | 1 |
| C2 | C11 | 136.596 | 1 |
| C1 | C12 | 19.753 | 1 |
| C8 | C13 | 176.145 | 1 |
| H18 | H14 | 4.711 | 1 |
| H19 | H15 | 4.711 | 1 |
| H17 | H16 | 7.801 | 1 |
| H15 | H17 | 2.411 | 1 |
| H14 | H18 | 2.411 | 1 |
| H16 | H19 | 2.411 | 1 |
NMR experiments
1: 1D 1H
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
9: 2D [1H,13C]-HMQC
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
10: 2D [1H,13C]-HSQC SW small
Sample: saturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
