3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one (C15H14O5)

3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one bmse001122 - Data

View large 3D structure

BMRB entry bmse001122

Entry DOI: doi:10.13018/BMSE001122
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse001122.str

NMR-STAR

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Structure file (mol/sdf):

bmse001122.mol

All files for

bmse001122

Time Domain Data:

bmse001122.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 Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C331.78331
C647.63351
C9134.01861
C12206.4211
C15105.31541
C1130.27911
C2130.27911
C13165.88141
C14165.88141
C795.62391
C895.62391
C4116.01481
C5116.01481
C11166.17221
C10156.47821
H332.83921
H342.83921
H323.25691
H313.25691
H237.03531
H247.03531
H275.80341
H285.80341
H216.68271
H226.68271

NMR experiments

1: 1D 1H
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001122_1.zip

2: 2D 1H-1H TOCSY
Sample: 100mM 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: bmse001122_2.zip

3: 1D 13C
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001122_3.zip

4: 1D DEPT90
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001122_4.zip

5: 1D DEPT135
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001122_5.zip

6: 2D 1H-13C HSQC
Sample: 100mM 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: bmse001122_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001122_7.zip

8: 2D 1H-13C HMBC
Sample: 100mM 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: bmse001122_8.zip

9: 2D 1H-1H COSY
Sample: 100mM 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: bmse001122_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 100mM 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: bmse001122_10.zip