Phthalic Acid Diethyl Ester (C12H14O4)
BMRB entry bmse000846
Entry DOI: doi:10.13018/BMSE000846
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000846.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000846.molAll files for
bmse000846Time Domain Data:
bmse000846.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: multiple; see NMR-STAR file
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C10 | C5 | 132.220 | 1 |
| C9 | C6 | 132.220 | 1 |
| C7 | C7 | 128.865 | 1 |
| C8 | C8 | 128.865 | 1 |
| C12 | C9 | 167.687 | 1 |
| C11 | C10 | 167.687 | 1 |
| C5 | C11 | 130.984 | 1 |
| C6 | C12 | 130.984 | 1 |
| C3 | C13 | 61.666 | 1 |
| C4 | C14 | 61.666 | 1 |
| C1 | C15 | 14.130 | 1 |
| C2 | C16 | 14.130 | 1 |
| H30 | H17 | 7.728 | 1 |
| H29 | H18 | 7.728 | 1 |
| H28 | H19 | 7.534 | 1 |
| H27 | H20 | 7.534 | 1 |
| H23 | H21 | 4.373 | 1 |
| H24 | H22 | 4.373 | 1 |
| H25 | H23 | 4.373 | 1 |
| H26 | H24 | 4.373 | 1 |
| H19 | H25 | 1.373 | 1 |
| H18 | H26 | 1.373 | 1 |
| H17 | H27 | 1.373 | 1 |
| H22 | H28 | 1.373 | 1 |
| H21 | H29 | 1.373 | 1 |
| H20 | H30 | 1.373 | 1 |
NMR experiments
1: 1D 1H, 2.0 mM
Sample: 2mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 1D 1H
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
3: 2D [1H,1H]-TOCSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #3: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000846/nmr/set01/spectra/HH_TOCSY/00.png)
4: 1D 13C
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT90
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 1D DEPT135
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HSQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000846/nmr/set01/spectra/1H_13C_HSQC/00.png)
8: 2D [1H,13C]-HMBC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000846/nmr/set01/spectra/1H_13C_HMBC/00.png)
9: 2D [1H,1H]-COSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #9: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000846/nmr/set01/spectra/HH_COSY/00.png)