Patchouli Alcohol (C15H26O)

Patchouli Alcohol bmse001312 - Data

View large 3D structure

BMRB entry bmse001312

Entry DOI: doi:10.13018/BMSE001312
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001312.str

NMR-STAR

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Structure file (mol/sdf):

bmse001312.mol

All files for

bmse001312

Time Domain Data:

bmse001312.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
C118.65891
C224.15174
C327.42164
C421.00461
C528.20711
C624.20981
C728.48551
C832.07551
C924.32631
C1027.74791
C1138.62991
C1243.19411
C1339.98241
C1437.15721
C1573.47431
H170.75181
H180.75181
H190.75181
H200.95074
H210.95074
H220.95074
H230.99044
H240.99044
H250.99044
H260.75181
H270.75181
H280.75181
H291.28882
H301.38032
H311.16152
H321.76612
H330.87912
H341.88942
H351.43992
H361.56322
H371.20522
H381.4242
H391.88941
H401.10421
H411.35571

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: bmse001312_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: bmse001312_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: bmse001312_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: bmse001312_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: bmse001312_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: bmse001312_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: bmse001312_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: bmse001312_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: bmse001312_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: bmse001312_10.zip