O-acetyl-L-serine (C5H9NO4)
BMRB entry bmse000983
Entry DOI: doi:10.13018/BMSE000983
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000983.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000983.molAll files for
bmse000983Time Domain Data:
bmse000983.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 - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C4 | C6 | 59.914 | 1 |
| C4 | C6 | 56.311 | 1 |
| C2 | C7 | 65.740 | 1 |
| C2 | C7 | 64.803 | 1 |
| C5 | C8 | 179.176 | 4 |
| C5 | C8 | 176.602 | 4 |
| C5 | C8 | 176.213 | 4 |
| C5 | C8 | 174.008 | 4 |
| C3 | C9 | 179.176 | 4 |
| C3 | C9 | 176.602 | 4 |
| C3 | C9 | 176.213 | 4 |
| C3 | C9 | 174.008 | 4 |
| C1 | C10 | 24.728 | 1 |
| C1 | C10 | 22.814 | 1 |
| H16 | H11 | 4.276 | 1 |
| H16 | H11 | 4.060 | 1 |
| H14 | H12 | 4.490 | 1 |
| H14 | H12 | 3.832 | 1 |
| H15 | H13 | 4.490 | 1 |
| H15 | H13 | 3.832 | 1 |
| H12 | H16 | 2.119 | 1 |
| H12 | H16 | 2.055 | 1 |
| H13 | H17 | 2.119 | 1 |
| H13 | H17 | 2.055 | 1 |
| H11 | H18 | 2.119 | 1 |
| H11 | H18 | 2.055 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM 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/bmse000983/nmr/set01/spectra/HH_TOCSY/00.png)
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM 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/bmse000983/nmr/set01/spectra/1H_13C_HSQC/00.png)
7: 2D [1H,13C]-HMBC
Sample: 100mM 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/bmse000983/nmr/set01/spectra/1H_13C_HMBC/00.png)
8: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000983/nmr/set01/spectra/HH_COSY/00.png)
9: 2D [1H,13C]-HMQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #9: 2D [1H,13C]-HMQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000983/nmr/set01/spectra/1H_13C_HMQC/00.png)
10: 2D [1H,13C]-HSQC SW small
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #10: 2D [1H,13C]-HSQC SW small](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000983/nmr/set01/spectra/1H_13C_HSQC_SW_small/00.png)