Chicoric Acid (C22H18O12)

Chicoric Acid bmse001261 - Data

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BMRB entry bmse001261

Entry DOI: doi:10.13018/BMSE001261
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001261.str

NMR-STAR

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Structure file (mol/sdf):

bmse001261.mol

All files for

bmse001261

Time Domain Data:

bmse001261.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C1123.51331
C2123.51331
C3148.68381
C4148.68381
C5116.58961
C6116.58961
C7113.53121
C8113.53121
C9115.22171
C10115.22171
C11127.5111
C12127.5111
C13150.03021
C14150.03021
C15146.87781
C16146.87781
C17167.7751
C18167.7751
C1972.43171
C2072.43171
C21169.69481
C22169.69481
H357.00791
H367.00791
H377.67961
H387.67961
H396.8131
H406.8131
H416.38911
H426.38911
H437.1071
H447.1071
H455.81941
H465.81941

NMR experiments

1: 1D 1H
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001261_1.zip

2: 2D 1H-1H TOCSY
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001261_2.zip

3: 1D 13C
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001261_3.zip

4: 1D DEPT90
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001261_4.zip

5: 1D DEPT135
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001261_5.zip

6: 2D 1H-13C HSQC
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001261_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001261_7.zip

8: 2D 1H-13C HMBC
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001261_8.zip

9: 2D 1H-1H COSY
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001261_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA
Download time domain data: bmse001261_10.zip