Prephenic Acid (C10H10O6)

View large 3D structure

BMRB entry bmse000108

Entry DOI: doi:10.13018/BMSE000108
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000108.str

NMR-STAR

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Structure file (mol/sdf):

bmse000108.mol

All files for

bmse000108

Time Domain Data:

bmse000108.zip

View the GISSMO record for this entry.

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C10C151.2461
C4C2134.0124
C4C2130.3554
C2C3134.0124
C2C3130.3554
C6C464.0731
C1C5134.0124
C1C5130.3554
C3C6134.0124
C3C6130.3554
C5C850.6551
H20H185.9884
H18H195.9884
H23H204.5161
H17H215.9884
H19H225.9884
H21H233.1361
H22H243.1361

NMR experiments

1: 1D 1H
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 1
Download time domain data: bmse000108_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 2
Download time domain data: bmse000108_2.zip

3: 1D 13C
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 3
Download time domain data: bmse000108_3.zip

4: 1D DEPT90
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 4
Download time domain data: bmse000108_4.zip

5: 1D DEPT135
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 5
Download time domain data: bmse000108_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 6
Download time domain data: bmse000108_6.zip