Chrysophanol (C15H10O4)

Chrysophanol bmse001259 - Data

View large 3D structure

BMRB entry bmse001259

Entry DOI: doi:10.13018/BMSE001259
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001259.str

NMR-STAR

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Structure file (mol/sdf):

bmse001259.mol

All files for

bmse001259

Time Domain Data:

bmse001259.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C122.26931
C2136.93921
C3119.91171
C4124.53971
C5121.34041
C6124.34291
C7149.33021
C8133.57571
C9133.20051
C10162.36884
C11162.66414
C12115.8141
C13113.67331
C14181.93624
C15192.46954
H202.45351
H212.45351
H222.45351
H237.66621
H247.28121
H257.80361
H267.08191
H277.62851

NMR experiments

1: 1D 1H
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001259_1.zip

2: 2D 1H-1H TOCSY
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001259_2.zip

3: 1D 13C
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001259_3.zip

4: 1D DEPT90
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001259_4.zip

5: 1D DEPT135
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001259_5.zip

6: 2D 1H-13C HSQC
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001259_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001259_7.zip

8: 2D 1H-13C HMBC
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001259_8.zip

9: 2D 1H-1H COSY
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001259_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA
Download time domain data: bmse001259_10.zip