Silibinin (C25H22O10)

Silibinin bmse001318 - Data

View large 3D structure

BMRB entry bmse001318

Entry DOI: doi:10.13018/BMSE001318
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001318.str

NMR-STAR

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Structure file (mol/sdf):

bmse001318.mol

All files for

bmse001318

Time Domain Data:

bmse001318.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C155.65011
C2111.61194
C3116.36574
C4115.28534
C5116.68044
C6121.41474
C7120.52154
C896.0541
C995.02741
C1060.16241
C11127.46341
C12130.10511
C13166.81151
C14146.98721
C15163.29881
C16143.26854
C17147.61851
C18143.66844
C19162.49881
C2075.86561
C21100.46911
C22197.89141
C2371.4451
C2478.11881
C2582.5561
H363.78161
H373.78161
H383.78161
H396.8114
H406.86854
H417.01864
H426.98614
H437.02614
H447.09364
H455.92561
H465.88041
H473.35072
H483.54492
H494.9091
H504.62721
H514.17991
H525.08031

NMR experiments

1: 1D 1H
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001318_1.zip

2: 2D 1H-1H TOCSY
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001318_2.zip

3: 1D 13C
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001318_3.zip

4: 1D DEPT90
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001318_4.zip

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

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001318_5.zip

6: 2D 1H-13C HSQC
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001318_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001318_7.zip

8: 2D 1H-13C HMBC
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001318_8.zip

9: 2D 1H-1H COSY
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001318_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA
Download time domain data: bmse001318_10.zip