Capsaicin (C18H27NO3)

Capsaicin bmse001241 - Data

View large 3D structure

BMRB entry bmse001241

Entry DOI: doi:10.13018/BMSE001241
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001241.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse001241.mol

All files for

bmse001241

Time Domain Data:

bmse001241.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C122.63461
C222.63461
C355.90011
C429.2581
C532.21741
C6126.45061
C725.26131
C8138.06241
C936.7081
C10120.76871
C11114.3191
C12110.6221
C1343.50741
C1430.95781
C15130.32891
C16146.6631
C17145.0721
C18172.80951
H230.95161
H240.95161
H250.95161
H260.95161
H270.95161
H280.95161
H293.87241
H303.87241
H313.87241
H321.39251
H331.39251
H341.98611
H351.98611
H365.32441
H371.65441
H381.65441
H395.35431
H402.21
H412.21
H426.76251
H436.86521
H446.80531
H454.3561
H464.3561
H472.21

NMR experiments

1: 1D 1H
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001241_1.zip

2: 2D 1H-1H TOCSY
Sample: 50mM 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: bmse001241_2.zip

3: 1D 13C
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001241_3.zip

4: 1D DEPT90
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001241_4.zip

5: 1D DEPT135
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001241_5.zip

6: 2D 1H-13C HSQC
Sample: 50mM 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: bmse001241_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001241_7.zip

8: 2D 1H-13C HMBC
Sample: 50mM 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: bmse001241_8.zip

9: 2D 1H-1H COSY
Sample: 50mM 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: bmse001241_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 50mM 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: bmse001241_10.zip