Daunorubicin (C27H29NO10)

Daunorubicin bmse001342 - Data

View large 3D structure

BMRB entry bmse001342

Entry DOI: doi:10.13018/BMSE001342
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001342.str

NMR-STAR

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Structure file (mol/sdf):

bmse001342.mol

All files for

bmse001342

Time Domain Data:

bmse001342.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
C116.76171
C224.20671
C356.64191
C4136.32581
C5119.76531
C6119.03781
C728.2471
C831.52561
C935.92251
C1066.15431
C11211.95271
C12134.74311
C13134.58741
C1446.57681
C15160.82511
C1670.05811
C1766.12371
C18119.96361
C19135.37791
C20110.66191
C21110.7171
C2299.2231
C23186.50074
C24154.48621
C25186.57994
C26156.0911
C2775.00111
H391.16851
H401.16851
H411.16851
H422.28121
H432.28121
H442.28121
H453.98861
H463.98861
H473.98861
H487.90531
H497.65671
H507.89691
H511.69194
H521.87984
H532.91121
H542.91121
H552.16444
H562.10344
H574.20921
H583.35321
H594.92661
H603.59881
H615.29281

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: bmse001342_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: bmse001342_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: bmse001342_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: bmse001342_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: bmse001342_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: bmse001342_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: bmse001342_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: bmse001342_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: bmse001342_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: bmse001342_10.zip