2-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (C26H53NO7P+)

2-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium bmse001137 - Data

View large 3D structure

BMRB entry bmse001137

Entry DOI: doi:10.13018/BMSE001137
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse001137.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse001137.mol

All files for

bmse001137

Time Domain Data:

bmse001137.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
C2165.99251
C254.14771
C354.14771
C454.14771
C2259.30341
C1729.31844
C1629.84
C822.67794
C922.67794
C1829.31844
C1529.31844
C722.67794
C1031.94
C1924.76611
C631.94
C1427.27391
C1127.27391
C531.94
C2034.02141
C13129.68344
C12130.00054
C114.07451
C26173.95631
C2568.58361
C2466.99721
C2365.09361
H883.73731
H873.73731
H783.28821
H793.28821
H393.28821
H403.28821
H413.28821
H433.28821
H423.28821
H443.28821
H473.28821
H464.29341
H454.29341
H801.2834
H811.3274
H701.2834
H711.2834
H681.25634
H691.25634
H541.25634
H551.25634
H561.2834
H571.2834
H721.2834
H731.2834
H661.2834
H671.2834
H521.2834
H531.2834
H581.56741
H591.56741
H741.4674
H751.4674
H601.4674
H611.4674
H482.30531
H492.30531
H765.33581
H775.33581
H630.87661
H620.87661
H380.87661
H363.93411
H373.81672
H863.912
H844.06191
H854.06191

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: bmse001137_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: bmse001137_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: bmse001137_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: bmse001137_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: bmse001137_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: bmse001137_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: bmse001137_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: bmse001137_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: bmse001137_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: bmse001137_10.zip