Betulin (C30H50O2)

Betulin bmse001296 - Data

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BMRB entry bmse001296

Entry DOI: doi:10.13018/BMSE001296
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001296.str

NMR-STAR

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Structure file (mol/sdf):

bmse001296.mol

All files for

bmse001296

Time Domain Data:

bmse001296.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 10mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C1109.69561
C219.05731
C315.35554
C427.96424
C516.09871
C614.73461
C715.94711
C825.14871
C920.78881
C1029.12471
C1118.27111
C1238.65731
C1327.3521
C1434.18071
C1533.94711
C1626.99981
C1729.69561
C1860.50241
C19150.47971
C2047.75661
C2137.25621
C2255.23631
C2350.34331
C2478.95651
C2548.70381
C2637.11744
C2738.84014
C2840.87234
C2942.67854
C3047.76624
H334.58532
H344.68782
H351.67941
H361.67941
H371.67941
H380.76114
H390.76114
H400.76114
H410.96434
H420.96434
H430.96434
H440.82611
H450.82611
H460.82611
H470.97241
H480.97241
H490.97241
H501.02391
H511.02391
H521.02391
H531.04552
H541.63872
H551.21082
H561.40852
H571.21082
H581.92042
H591.39222
H601.52232
H610.89932
H621.65772
H631.59811
H641.59811
H651.38951
H661.38951
H671.03742
H681.852
H691.05912
H701.69832
H711.40582
H721.95832
H733.3222
H743.79512
H752.39051
H761.6361
H770.69191
H781.26621
H793.191
H801.59491

NMR experiments

1: 1D 1H
Sample: 10mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001296_1.zip

2: 2D 1H-1H TOCSY
Sample: 10mg 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: bmse001296_2.zip

3: 1D 13C
Sample: 10mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001296_3.zip

4: 1D DEPT90
Sample: 10mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001296_4.zip

5: 1D DEPT135
Sample: 10mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001296_5.zip

6: 2D 1H-13C HSQC
Sample: 10mg 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: bmse001296_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 10mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001296_7.zip

8: 2D 1H-13C HMBC
Sample: 10mg 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: bmse001296_8.zip

9: 2D 1H-1H COSY
Sample: 10mg 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: bmse001296_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 10mg 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: bmse001296_10.zip