4-Hydroxycinnamic Acid (C9H8O3)

4-Hydroxycinnamic Acid bmse000150 - Data bmst000090 - Theory

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BMRB entry bmse000150

Entry DOI: doi:10.13018/BMSE000150
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Gareth Westler, Mark E. Anderson, Francisca Jofre, John L. Markley

NMR-STAR file:

bmse000150.str

NMR-STAR

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Structure file (mol/sdf):

bmse000150.mol

All files for

bmse000150

Time Domain Data:

bmse000150.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
C1C1132.2991
C2C2132.2991
C4C3118.5321
C5C4118.5321
C3C5143.5251
C6C6124.1231
C7C7130.1931
C8C8159.8181
C9C9178.9081
H13H137.5011
H14H147.5011
H16H156.9051
H17H166.9051
H15H177.3321
H18H186.3641

NMR experiments

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

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse000150_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 experiment #2: 2D [1H,1H]-TOCSY
Download time domain data: bmse000150_2.zip

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

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse000150_3.zip

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

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse000150_4.zip

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

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse000150_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 experiment #6: 2D [1H,13C]-HSQC
Download time domain data: bmse000150_6.zip