6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic Acid (C17H22O3)

6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic Acid bmse001183 - Data

View large 3D structure

BMRB entry bmse001183

Entry DOI: doi:10.13018/BMSE001183
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse001183.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse001183.mol

All files for

bmse001183

Time Domain Data:

bmse001183.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C1451.76961
C1637.96561
C1742.89811
C838.93261
C720.8511
C936.97471
C319.60191
C13148.73371
C122.92651
C530.55861
C11124.9461
C228.25491
C15178.48421
C10111.43681
C4129.4241
C12155.01521
C6112.87921
H421.44051
H411.26142
H402.13082
H351.85072
H362.06152
H331.02412
H342.08822
H371.52122
H381.91592
H271.03071
H281.03071
H211.03071
H232.60562
H222.7092
H301.20321
H311.20321
H241.20321
H266.6381
H256.78251
H396.47931

NMR experiments

1: 1D 1H
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001183_1.zip

2: 2D 1H-1H TOCSY
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001183_2.zip

3: 1D 13C
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001183_3.zip

4: 1D DEPT90
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001183_4.zip

5: 1D DEPT135
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001183_5.zip

6: 2D 1H-13C HSQC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001183_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001183_7.zip

8: 2D 1H-13C HMBC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001183_8.zip

9: 2D 1H-1H COSY
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001183_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 100mM 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: bmse001183_10.zip