8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol (C30H50O2)

8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol bmse001113 - Data

View large 3D structure

BMRB entry bmse001113

Entry DOI: doi:10.13018/BMSE001113
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse001113.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse001113.mol

All files for

bmse001113

Time Domain Data:

bmse001113.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

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

Atom IDValueAmbiguity Code
C2938.78374
C2347.48851
C2736.86091
C2839.98734
C2255.09161
C1418.31984
C21138.69671
C2553.95921
C1118.31984
C3037.99531
C2623.27924
C1623.37714
C925.98534
C1327.23054
C1730.61774
C716.76521
C8124.981
C2039.34434
C2479.03341
C521.28191
C623.22311
C1232.79954
C1535.18564
C1939.41954
C1038.774
C1869.81261
C315.45824
C428.12484
C215.61994
C117.39944
H821.53811
H810.74361
H781.01714
H771.01714
H651.38181
H661.25164
H801.25164
H591.35584
H601.35584
H691.39484
H701.39484
H551.40794
H561.40794
H631.4864
H641.4864
H711.00411
H721.00411
H521.00411
H535.1461
H510.89994
H543.23141
H760.9651
H790.9651
H470.9651
H461.10831
H451.10831
H491.10831
H481.55114
H501.55114
H611.56424
H621.56424
H671.39484
H681.65534
H751.65534
H573.19234
H583.5444
H730.80874
H740.80874
H390.80874
H411.00414
H401.00414
H441.00414
H430.82171
H420.82171
H360.82171
H380.9521
H370.9521
H330.9521

NMR experiments

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

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001113_1.zip

2: 2D 1H-1H TOCSY
Sample: 100mM 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: bmse001113_2.zip

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

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001113_3.zip

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

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001113_4.zip

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

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001113_5.zip

6: 2D 1H-13C HSQC
Sample: 100mM 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: bmse001113_6.zip

8: 2D 1H-13C HMBC
Sample: 100mM 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: bmse001113_8.zip

9: 2D 1H-1H COSY
Sample: 100mM 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: bmse001113_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 100mM 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: bmse001113_10.zip