Madecassic Acid (C30H48O6)

Madecassic Acid bmse001309 - Data

View large 3D structure

BMRB entry bmse001309

Entry DOI: doi:10.13018/BMSE001309
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001309.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse001309.mol

All files for

bmse001309

Time Domain Data:

bmse001309.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

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

Atom IDValueAmbiguity Code
C121.141
C217.07041
C318.29861
C415.04611
C518.14981
C623.42011
C7124.79731
C823.01371
C936.40884
C1030.26684
C1123.87884
C1227.48724
C1349.18181
C1439.62231
C1563.67581
C1638.49351
C1738.32431
C18137.70311
C1965.92521
C2067.44574
C2147.3261
C2252.47761
C2346.8711
C2475.68394
C25178.4044
C2636.85594
C2738.54364
C2842.1664
C2943.15194
C3046.54854
H370.90351
H380.90351
H390.90351
H400.82341
H410.82341
H420.82341
H431.27291
H441.27291
H451.27291
H460.90791
H470.90791
H480.90791
H490.98361
H500.98361
H510.98361
H520.98361
H530.98361
H540.98361
H555.15721
H561.91381
H571.91381
H581.2644
H591.42424
H601.50864
H611.55574
H620.96144
H631.51324
H641.85594
H651.88714
H660.70722
H671.71292
H681.37762
H691.55052
H703.1942
H713.3642
H720.92191
H731.30431
H744.23371
H753.49891
H761.51381
H772.1111
H781.14721
H793.10411

NMR experiments

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

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001309_1.zip

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

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001309_2.zip

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

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001309_3.zip

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

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001309_4.zip

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

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001309_5.zip

6: 2D 1H-13C HSQC
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001309_6.zip

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

Download time domain data: bmse001309_7.zip

8: 2D 1H-13C HMBC
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001309_8.zip

9: 2D 1H-1H COSY
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001309_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 10mg 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: bmse001309_10.zip