BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Phthalic Acid Diethyl Ester (C12H14O4)

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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.str
NMR-STAR interactive viewer
Mol file: bmse000846.mol
All files for bmse000846
Time Domain Data: bmse000846.zip

View 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 IDAuthor NomenclatureValueAmbiguity Code
C10C5132.2201
C9C6132.2201
C7C7128.8651
C8C8128.8651
C12C9167.6871
C11C10167.6871
C5C11130.9841
C6C12130.9841
C3C1361.6661
C4C1461.6661
C1C1514.1301
C2C1614.1301
H30H177.7281
H29H187.7281
H28H197.5341
H27H207.5341
H23H214.3731
H24H224.3731
H25H234.3731
H26H244.3731
H19H251.3731
H18H261.3731
H17H271.3731
H22H281.3731
H21H291.3731
H20H301.3731

NMR experiments

1: 1D 1H, 2.0 mM
Sample: 2mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 1
Download time domain data: bmse000846_1.zip

2: 1D 1H
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 2
Download time domain data: bmse000846_2.zip

3: 2D [1H,1H]-TOCSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 3
Download time domain data: bmse000846_3.zip

4: 1D 13C
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 4
Download time domain data: bmse000846_4.zip

5: 1D DEPT90
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 5
Download time domain data: bmse000846_5.zip

6: 1D DEPT135
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 6
Download time domain data: bmse000846_6.zip

7: 2D [1H,13C]-HSQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 7
Download time domain data: bmse000846_7.zip

8: 2D [1H,13C]-HMBC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 8
Download time domain data: bmse000846_8.zip

9: 2D [1H,1H]-COSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 9
Download time domain data: bmse000846_9.zip