Beta-Caryophyllene (C15H24)

Beta-Caryophyllene bmse001252 - Data

View large 3D structure

BMRB entry bmse001252

Entry DOI: doi:10.13018/BMSE001252
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001252.str

NMR-STAR

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Structure file (mol/sdf):

bmse001252.mol

All files for

bmse001252

Time Domain Data:

bmse001252.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 50mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C116.60881
C2112.47141
C322.98434
C430.24624
C541.03091
C6125.49131
C735.53111
C830.04591
C929.4891
C1041.34991
C11136.23251
C12155.7511
C1349.88761
C1454.59051
C1534.03331
H161.61981
H171.61981
H181.61981
H194.80732
H204.9332
H210.99174
H220.99174
H230.99174
H240.99474
H250.99474
H260.99474
H271.90012
H282.07482
H295.30251
H302.01662
H312.18492
H321.52071
H331.52071
H341.98352
H352.34412
H361.63171
H371.63171
H382.36991
H391.72261

NMR experiments

1: 1D 1H
Sample: 50mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001252_1.zip

2: 2D 1H-1H TOCSY
Sample: 50mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001252_2.zip

3: 1D 13C
Sample: 50mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001252_3.zip

4: 1D DEPT90
Sample: 50mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001252_4.zip

5: 1D DEPT135
Sample: 50mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001252_5.zip

6: 2D 1H-13C HSQC
Sample: 50mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001252_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 50mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001252_7.zip

8: 2D 1H-13C HMBC
Sample: 50mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001252_8.zip

9: 2D 1H-1H COSY
Sample: 50mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001252_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 50mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA
Download time domain data: bmse001252_10.zip