Pubescine (C22H26N2O4)

Pubescine bmse001220 - Data

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BMRB entry bmse001220

Entry DOI: doi:10.13018/BMSE001220
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001220.str

NMR-STAR

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Structure file (mol/sdf):

bmse001220.mol

All files for

bmse001220

Time Domain Data:

bmse001220.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

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

Atom IDValueAmbiguity Code
C118.51371
C255.72781
C351.13551
C4108.77481
C5118.57771
C621.77171
C753.53221
C894.92721
C934.2691
C1056.25011
C11155.74131
C1272.48841
C13155.99871
C14121.67061
C15107.84761
C1631.30771
C1738.39891
C18109.53081
C19136.70511
C2059.80191
C21133.29171
C22168.01141
H291.39581
H301.39581
H311.39581
H323.81921
H333.81921
H343.81921
H353.73731
H363.73731
H373.73731
H386.74271
H397.31451
H402.63972
H412.88922
H422.5372
H432.9282
H446.78741
H451.51152
H462.46252
H472.72342
H483.08722
H497.54571
H504.48751
H512.74461
H521.68871
H533.30991
H547.7031

NMR experiments

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

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001220_1.zip

2: 2D 1H-1H TOCSY
Sample: 5mg 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: bmse001220_2.zip

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

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001220_3.zip

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

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001220_4.zip

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

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001220_5.zip

6: 2D 1H-13C HSQC
Sample: 5mg 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: bmse001220_6.zip

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

Download time domain data: bmse001220_7.zip

8: 2D 1H-13C HMBC
Sample: 5mg 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: bmse001220_8.zip

9: 2D 1H-1H COSY
Sample: 5mg 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: bmse001220_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 5mg 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: bmse001220_10.zip