N(alpha)-Acetyl-DL-ornithine (C7H14N2O3)
BMRB entry bmse000195
Entry DOI: doi:10.13018/BMSE000195
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Gareth Westler, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000195.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000195.molAll files for
bmse000195Time Domain Data:
bmse000195.zipView 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 |
|---|---|---|---|
| C6 | C1 | 57.263 | 1 |
| C7 | C3 | 181.278 | 1 |
| C5 | C5 | 31.257 | 1 |
| C2 | C8 | 26.118 | 1 |
| C1 | C9 | 24.605 | 1 |
| C4 | C11 | 41.702 | 1 |
| H22 | H13 | 4.166 | 1 |
| H18 | H15 | 1.796 | 1 |
| H19 | H16 | 1.796 | 1 |
| H16 | H18 | 1.716 | 1 |
| H17 | H19 | 1.716 | 1 |
| H13 | H20 | 2.028 | 1 |
| H15 | H21 | 2.028 | 1 |
| H14 | H22 | 2.028 | 1 |
| H20 | H23 | 3.008 | 1 |
| H21 | H24 | 3.008 | 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/bmse000195/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/bmse000195/nmr/set01/spectra/1H_13C_HSQC.png)