BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Benzoate (C7H6O2)

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BMRB entry bmse000300

Entry DOI: doi:10.13018/BMSE000300
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Gareth Westler, Mark E. Anderson, John L. Markley

NMR-STAR file: bmse000300.str
NMR-STAR interactive viewer
Mol file: bmse000300.mol
All files for bmse000300
Time Domain Data: bmse000300.zip

View 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 IDAuthor NomenclatureValueAmbiguity Code
C7C3178.5371
C6C4138.9121
C4C5131.4971
C5C6131.4971
C2C7131.0181
C3C8131.0181
C1C9133.9711
H13H117.8631
H14H127.8631
H11H137.4691
H12H147.4691
H10H157.5421

NMR experiments

1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

 spectrum for 1
Download time domain data: bmse000300_1.zip

2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

 spectrum for 2
Download time domain data: bmse000300_2.zip

3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

 spectrum for 3
Download time domain data: bmse000300_3.zip

4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

 spectrum for 4
Download time domain data: bmse000300_4.zip

5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

 spectrum for 5
Download time domain data: bmse000300_5.zip

6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

 spectrum for 6
Download time domain data: bmse000300_6.zip