Diethyl Oxalacetate (C8H12O5)
BMRB entry bmse000148
Entry DOI: doi:10.13018/BMSE000148
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Mark E. Anderson, Francisca Jofre, John L. Markley
NMR-STAR file:
bmse000148.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000148.molAll files for
bmse000148Time Domain Data:
bmse000148.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 - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | C1 | 19.505 | 4 |
| C1 | C1 | 16.435 | 4 |
| C1 | C1 | 16.026 | 4 |
| C1 | C1 | 15.831 | 4 |
| C3 | C2 | 66.403 | 4 |
| C3 | C2 | 64.807 | 4 |
| C3 | C2 | 63.225 | 4 |
| C3 | C2 | 60.143 | 4 |
| C7 | C4 | 175.410 | 4 |
| C7 | C4 | 174.309 | 4 |
| C7 | C4 | 173.433 | 4 |
| C7 | C4 | 168.105 | 4 |
| C7 | C4 | 163.075 | 4 |
| C5 | C6 | 66.403 | 4 |
| C5 | C6 | 64.807 | 4 |
| C5 | C6 | 63.225 | 4 |
| C5 | C6 | 60.143 | 4 |
| C6 | C7 | 175.410 | 4 |
| C6 | C7 | 174.309 | 4 |
| C6 | C7 | 173.433 | 4 |
| C6 | C7 | 168.105 | 4 |
| C6 | C7 | 163.075 | 4 |
| C8 | C9 | 175.410 | 4 |
| C8 | C9 | 174.309 | 4 |
| C8 | C9 | 173.433 | 4 |
| C8 | C9 | 168.105 | 4 |
| C8 | C9 | 163.075 | 4 |
| C4 | C12 | 66.403 | 4 |
| C4 | C12 | 64.807 | 4 |
| C4 | C12 | 63.225 | 4 |
| C4 | C12 | 60.143 | 4 |
| C2 | C13 | 19.505 | 4 |
| C2 | C13 | 16.435 | 4 |
| C2 | C13 | 16.026 | 4 |
| C2 | C13 | 15.831 | 4 |
| H14 | H14 | 1.250 | 4 |
| H14 | H14 | 1.171 | 4 |
| H16 | H15 | 1.250 | 4 |
| H16 | H15 | 1.171 | 4 |
| H15 | H16 | 1.250 | 4 |
| H15 | H16 | 1.171 | 4 |
| H20 | H17 | 4.211 | 4 |
| H20 | H17 | 4.118 | 4 |
| H20 | H17 | 3.642 | 4 |
| H21 | H18 | 4.211 | 4 |
| H21 | H18 | 4.118 | 4 |
| H21 | H18 | 3.642 | 4 |
| H24 | H19 | 4.211 | 4 |
| H24 | H19 | 4.118 | 4 |
| H24 | H19 | 3.642 | 4 |
| H25 | H20 | 4.211 | 4 |
| H25 | H20 | 4.118 | 4 |
| H25 | H20 | 3.642 | 4 |
| H22 | H21 | 4.211 | 4 |
| H22 | H21 | 4.118 | 4 |
| H22 | H21 | 3.642 | 4 |
| H23 | H22 | 4.211 | 4 |
| H23 | H22 | 4.118 | 4 |
| H23 | H22 | 3.642 | 4 |
| H19 | H23 | 1.250 | 4 |
| H19 | H23 | 1.171 | 4 |
| H17 | H24 | 1.250 | 4 |
| H17 | H24 | 1.171 | 4 |
| H18 | H25 | 1.250 | 4 |
| H18 | H25 | 1.171 | 4 |
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/bmse000148/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/bmse000148/nmr/set01/spectra/1H_13C_HSQC.png)