3,4-Dihydroxy-L-phenylalanine (C9H11NO4)
BMRB entry bmse000322
Entry DOI: doi:10.13018/BMSE000322
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000322.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000322.molAll files for
bmse000322Time Domain Data:
bmse000322.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 |
|---|---|---|---|
| C3 | C6 | 38.332 | 1 |
| C6 | C7 | 58.691 | 1 |
| C5 | C8 | 130.253 | 1 |
| C4 | C9 | 119.696 | 1 |
| C1 | C10 | 124.446 | 1 |
| C8 | C11 | 147.059 | 1 |
| C9 | C12 | 176.853 | 1 |
| C2 | C13 | 119.244 | 1 |
| C7 | C14 | 146.181 | 1 |
| H17 | H15 | 3.145 | 2 |
| H18 | H16 | 2.984 | 2 |
| H20 | H17 | 3.912 | 1 |
| H19 | H18 | 6.818 | 1 |
| H15 | H19 | 6.719 | 1 |
| H16 | H20 | 6.887 | 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
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000322/nmr/set01/spectra/HH_TOCSY.png)
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
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000322/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000322/nmr/set01/spectra/1H_13C_HMBC.png)