(2-hydroxy-3-tetradecanoyloxypropyl) 2-trimethylazaniumylethyl Phosphate (C22H46NO7P)

(2-hydroxy-3-tetradecanoyloxypropyl) 2-trimethylazaniumylethyl Phosphate bmse001168 - Data

View large 3D structure

BMRB entry bmse001168

Entry DOI: doi:10.13018/BMSE001168
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse001168.str

NMR-STAR

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Structure file (mol/sdf):

bmse001168.mol

All files for

bmse001168

Time Domain Data:

bmse001168.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
C1129.56764
C1031.99414
C1229.56764
C929.56764
C1765.94121
C1329.56764
C829.56764
C1429.56764
C729.56764
C254.17061
C354.17061
C454.17061
C629.56764
C1524.84941
C1859.41151
C522.78231
C1634.15111
C114.10981
C22173.93651
C2168.64021
C1965.0821
C2066.97221
H771.25494
H561.25494
H571.25494
H541.25494
H551.25494
H581.25494
H591.25494
H521.25494
H533.74681
H683.74681
H691.25494
H601.26374
H611.26374
H501.26374
H511.26374
H621.26374
H631.26374
H481.26374
H493.29481
H363.29481
H353.29481
H373.29481
H393.29481
H383.29481
H403.29481
H413.29481
H433.29481
H421.26374
H461.26374
H471.57671
H641.57671
H654.31031
H704.31031
H711.28711
H441.28711
H452.3051
H662.3051
H670.88341
H330.88341
H320.88341
H343.9421
H764.06481
H724.06481
H733.90581
H743.90581

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: bmse001168_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: bmse001168_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: bmse001168_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: bmse001168_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: bmse001168_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: bmse001168_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: bmse001168_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: bmse001168_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: bmse001168_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: bmse001168_10.zip