(2-hydroxy-3-tetradecanoyloxypropyl) 2-trimethylazaniumylethyl Phosphate (C22H46NO7P)
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.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse001168.molAll files for
bmse001168Time Domain Data:
bmse001168.zipSample 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 ID | Value | Ambiguity Code |
|---|---|---|
| C11 | 29.5676 | 4 |
| C10 | 31.9941 | 4 |
| C12 | 29.5676 | 4 |
| C9 | 29.5676 | 4 |
| C17 | 65.9412 | 1 |
| C13 | 29.5676 | 4 |
| C8 | 29.5676 | 4 |
| C14 | 29.5676 | 4 |
| C7 | 29.5676 | 4 |
| C2 | 54.1706 | 1 |
| C3 | 54.1706 | 1 |
| C4 | 54.1706 | 1 |
| C6 | 29.5676 | 4 |
| C15 | 24.8494 | 1 |
| C18 | 59.4115 | 1 |
| C5 | 22.7823 | 1 |
| C16 | 34.1511 | 1 |
| C1 | 14.1098 | 1 |
| C22 | 173.9365 | 1 |
| C21 | 68.6402 | 1 |
| C19 | 65.082 | 1 |
| C20 | 66.9722 | 1 |
| H77 | 1.2549 | 4 |
| H56 | 1.2549 | 4 |
| H57 | 1.2549 | 4 |
| H54 | 1.2549 | 4 |
| H55 | 1.2549 | 4 |
| H58 | 1.2549 | 4 |
| H59 | 1.2549 | 4 |
| H52 | 1.2549 | 4 |
| H53 | 3.7468 | 1 |
| H68 | 3.7468 | 1 |
| H69 | 1.2549 | 4 |
| H60 | 1.2637 | 4 |
| H61 | 1.2637 | 4 |
| H50 | 1.2637 | 4 |
| H51 | 1.2637 | 4 |
| H62 | 1.2637 | 4 |
| H63 | 1.2637 | 4 |
| H48 | 1.2637 | 4 |
| H49 | 3.2948 | 1 |
| H36 | 3.2948 | 1 |
| H35 | 3.2948 | 1 |
| H37 | 3.2948 | 1 |
| H39 | 3.2948 | 1 |
| H38 | 3.2948 | 1 |
| H40 | 3.2948 | 1 |
| H41 | 3.2948 | 1 |
| H43 | 3.2948 | 1 |
| H42 | 1.2637 | 4 |
| H46 | 1.2637 | 4 |
| H47 | 1.5767 | 1 |
| H64 | 1.5767 | 1 |
| H65 | 4.3103 | 1 |
| H70 | 4.3103 | 1 |
| H71 | 1.2871 | 1 |
| H44 | 1.2871 | 1 |
| H45 | 2.305 | 1 |
| H66 | 2.305 | 1 |
| H67 | 0.8834 | 1 |
| H33 | 0.8834 | 1 |
| H32 | 0.8834 | 1 |
| H34 | 3.942 | 1 |
| H76 | 4.0648 | 1 |
| H72 | 4.0648 | 1 |
| H73 | 3.9058 | 1 |
| H74 | 3.9058 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
2: 2D 1H-1H TOCSY
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
3: 1D 13C
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
4: 1D DEPT90
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
5: 1D DEPT135
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
6: 2D 1H-13C HSQC
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
7: 2D 1H-13C HSQC SW small
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
8: 2D 1H-13C HMBC
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
9: 2D 1H-1H COSY
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
