1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene (C40H56)

1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene bmse001131 - Data

View large 3D structure

BMRB entry bmse001131

Entry DOI: doi:10.13018/BMSE001131
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse001131.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse001131.mol

All files for

bmse001131

Time Domain Data:

bmse001131.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
C3934.26851
C4034.26851
C3039.61681
C2939.61681
C1519.25391
C1619.25391
C37137.89521
C38137.89521
C2333.10721
C2433.10721
C36129.38121
C35129.38121
C928.81361
C1028.81361
C728.81361
C828.81361
C28125.01934
C27126.62734
C621.77991
C521.77991
C26129.98044
C25130.84634
C33136.01294
C34136.46864
C412.77084
C312.82534
C21132.43144
C22137.22794
C14137.77344
C13125.01934
C19125.01934
C20125.01934
C32136.01294
C31136.01294
C112.77084
C212.77084
C18125.01934
C17125.01934
C12125.01934
C11125.01934
H951.47031
H961.47031
H931.47031
H941.47031
H751.61031
H761.61031
H771.61031
H781.61031
H852.01751
H862.01751
H872.01751
H882.01751
H661.02751
H671.02751
H651.02751
H681.02751
H701.02751
H691.02751
H591.02751
H611.02751
H601.02751
H631.02751
H621.02751
H641.02751
H926.15094
H916.15394
H581.61031
H561.61031
H571.61031
H541.61031
H531.61031
H551.61031
H906.15864
H896.24784
H521.9731
H501.9731
H511.9731
H491.9731
H481.9731
H471.9731
H836.35554
H846.62644
H746.65064
H736.15094
H816.15094
H826.15094
H431.9731
H411.9731
H421.9731
H461.9731
H451.9731
H441.9731
H806.15094
H796.15094
H726.15094
H716.15094

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: bmse001131_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: bmse001131_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: bmse001131_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: bmse001131_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: bmse001131_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: bmse001131_6.zip

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

Download time domain data: bmse001131_7.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: bmse001131_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: bmse001131_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: bmse001131_10.zip