4-Aminobenzoic Acid (C7H7NO2)

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BMRB entry bmse000066

Entry DOI: doi:10.13018/BMSE000066
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000066.str

NMR-STAR

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Structure file (mol/sdf):

bmse000066.mol

All files for

bmse000066

Time Domain Data:

bmse000066.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: 7.4
Spectrometer: multiple; see NMR-STAR file

Atom IDAuthor NomenclatureValueAmbiguity Code
H11H17.7231
H12H27.7231
H13H36.8171
H14H46.8171
C1C8133.6121
C2C9133.6121
C3C10117.8551
C4C11117.8551
C5C12152.4821
C6C13128.9581
C7C14178.4821

NMR experiments

1: 1D 1H, 0.5 mM
Sample: 0.5mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 1
Download time domain data: bmse000066_1.zip

2: 1D 1H, 2.0 mM
Sample: 2.0mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 2
Download time domain data: bmse000066_2.zip

3: 1D 1H
Sample: Saturated solutionmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 3
Download time domain data: bmse000066_3.zip

4: 2D [1H,1H]-TOCSY
Sample: Saturated solutionmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 4
Download time domain data: bmse000066_4.zip

5: 1D 13C
Sample: Saturated solutionmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 5
Download time domain data: bmse000066_5.zip

6: 1D DEPT90
Sample: Saturated solutionmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 6
Download time domain data: bmse000066_6.zip

7: 1D DEPT135
Sample: Saturated solutionmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 7
Download time domain data: bmse000066_7.zip

8: 2D [1H,13C]-HSQC
Sample: Saturated solutionmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 8
Download time domain data: bmse000066_8.zip

9: 2D [1H,13C]-HMBC
Sample: Saturated solutionmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 9
Download time domain data: bmse000066_9.zip

10: 2D [1H,1H]-COSY
Sample: Saturated solutionmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 10
Download time domain data: bmse000066_10.zip

11: 2D [1H,13C]-HSQC SW small
Sample: Saturated solutionmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000066_11.zip