2-[2,3-di(hexanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (C20H41NO8P+)

2-[2,3-di(hexanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium bmse001115 - Data

View large 3D structure

BMRB entry bmse001115

Entry DOI: doi:10.13018/BMSE001115
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse001115.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse001115.mol

All files for

bmse001115

Time Domain Data:

bmse001115.zip

View the GISSMO record for this entry.

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
C1459.35484
C354.23111
C454.23111
C554.23111
C1566.21684
C1870.51921
C1762.96734
C1663.34414
C1131.20724
C924.534
C1334.06044
C1031.25054
C824.59864
C1234.24354
C722.3194
C20173.23024
C622.3194
C19173.59894
C213.9341
C113.9341
H713.75244
H624.27344
H633.33561
H393.33561
H383.33561
H373.33561
H423.33561
H403.33561
H413.33561
H443.33561
H453.33561
H433.75244
H643.75244
H655.18511
H703.90874
H684.11714
H694.37764
H663.90874
H671.27761
H561.27761
H571.56421
H521.56421
H532.28051
H602.28051
H611.27761
H541.27761
H551.56421
H501.56421
H512.28051
H582.28051
H591.28951
H481.28951
H491.28951
H461.28951
H340.87381
H360.87381
H350.87381
H330.87381
H310.87381
H320.87381

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: bmse001115_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: bmse001115_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: bmse001115_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: bmse001115_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: bmse001115_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: bmse001115_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: bmse001115_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: bmse001115_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: bmse001115_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: bmse001115_10.zip