5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one (C16H12O5)

5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one bmse001173 - Data

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BMRB entry bmse001173

Entry DOI: doi:10.13018/BMSE001173
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse001173.str

NMR-STAR

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Structure file (mol/sdf):

bmse001173.mol

All files for

bmse001173

Time Domain Data:

bmse001173.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 Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C15106.10261
C12123.81171
C14159.04781
C16181.55131
C9124.17441
C13163.90121
C8154.55161
C794.35514
C2114.21124
C3131.01214
C699.66944
C10165.03361
C4114.21124
C5114.21124
C11160.65611
C155.37751
H338.1941
H326.29394
H317.00344
H307.55224
H256.43124
H267.00344
H297.00344
H243.8381
H233.8381
H223.8381

NMR experiments

1: 1D 1H
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001173_1.zip

2: 2D 1H-1H TOCSY
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001173_2.zip

3: 1D 13C
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001173_3.zip

4: 1D DEPT90
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001173_4.zip

5: 1D DEPT135
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001173_5.zip

6: 2D 1H-13C HSQC
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001173_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001173_7.zip

8: 2D 1H-13C HMBC
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001173_8.zip

9: 2D 1H-1H COSY
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001173_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA
Download time domain data: bmse001173_10.zip