3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione (C19H28O3)

3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione bmse001169 - Data

View large 3D structure

BMRB entry bmse001169

Entry DOI: doi:10.13018/BMSE001169
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse001169.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse001169.mol

All files for

bmse001169

Time Domain Data:

bmse001169.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C1835.08751
C1337.27041
C1752.53381
C1450.86031
C1143.85431
C1937.32231
C426.39191
C327.37771
C835.45171
C1051.17561
C15209.90091
C522.00071
C931.76881
C123.65861
C737.31641
C16217.37521
C1271.12271
C636.53371
C214.92111
H501.95891
H472.64911
H492.18421
H481.31461
H451.48462
H311.71662
H321.31842
H291.31842
H300.98272
H392.50892
H402.52771
H432.52771
H441.67792
H332.09932
H341.19462
H411.56582
H421.16371
H231.16371
H251.16371
H241.48062
H371.66932
H383.51921
H462.2032
H352.49582
H360.77711
H270.77711
H280.77711

NMR experiments

1: 1D 1H
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001169_1.zip

2: 2D 1H-1H TOCSY
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001169_2.zip

3: 1D 13C
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001169_3.zip

4: 1D DEPT90
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001169_4.zip

5: 1D DEPT135
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001169_5.zip

6: 2D 1H-13C HSQC
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001169_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001169_7.zip

8: 2D 1H-13C HMBC
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001169_8.zip

9: 2D 1H-1H COSY
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001169_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA
Download time domain data: bmse001169_10.zip