[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-trimethylazaniumylethyl Phosphate (C42H82NO8P)
BMRB entry bmse001119
Entry DOI: doi:10.13018/BMSE001119
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse001119.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse001119.molAll files for
bmse001119Time Domain Data:
bmse001119.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 |
|---|---|---|
| C22 | 29.2 | 4 |
| C19 | 29.2 | 4 |
| C24 | 29.2 | 4 |
| C17 | 29.33 | 4 |
| C26 | 29.33 | 4 |
| C15 | 29.33 | 4 |
| C28 | 29.55 | 4 |
| C13 | 29.55 | 4 |
| C30 | 29.55 | 4 |
| C11 | 29.68 | 4 |
| C36 | 66.3619 | 1 |
| C9 | 31.8814 | 1 |
| C32 | 24.8885 | 1 |
| C3 | 54.5462 | 1 |
| C4 | 54.5462 | 1 |
| C5 | 54.5462 | 1 |
| C37 | 59.3887 | 1 |
| C7 | 22.708 | 1 |
| C34 | 34.16 | 1 |
| C29 | 29.68 | 4 |
| C27 | 29.68 | 4 |
| C31 | 29.73 | 4 |
| C25 | 29.73 | 4 |
| C14 | 29.73 | 4 |
| C12 | 29.78 | 4 |
| C33 | 24.8885 | 1 |
| C16 | 29.78 | 4 |
| C10 | 29.78 | 4 |
| C2 | 14.13 | 1 |
| C23 | 27.2195 | 1 |
| C41 | 173.19 | 4 |
| C18 | 27.2195 | 1 |
| C8 | 31.8814 | 1 |
| C40 | 70.4296 | 1 |
| C35 | 34.16 | 1 |
| C38 | 62.9915 | 1 |
| C39 | 63.2627 | 1 |
| C21 | 129.6875 | 4 |
| C20 | 130.0229 | 4 |
| C6 | 22.708 | 1 |
| C42 | 173.5806 | 4 |
| C1 | 14.13 | 1 |
| H98 | 1.29 | 1 |
| H99 | 1.29 | 1 |
| H94 | 1.29 | 1 |
| H95 | 1.29 | 1 |
| H102 | 1.29 | 1 |
| H103 | 1.29 | 1 |
| H90 | 1.29 | 1 |
| H91 | 1.29 | 1 |
| H106 | 1.29 | 1 |
| H107 | 1.29 | 1 |
| H86 | 1.29 | 1 |
| H87 | 1.29 | 1 |
| H110 | 1.29 | 1 |
| H111 | 1.29 | 1 |
| H82 | 1.29 | 1 |
| H83 | 1.29 | 1 |
| H114 | 1.29 | 1 |
| H115 | 1.29 | 1 |
| H78 | 1.29 | 1 |
| H79 | 1.29 | 1 |
| H126 | 3.81 | 1 |
| H127 | 3.81 | 1 |
| H74 | 1.2459 | 1 |
| H75 | 1.2459 | 1 |
| H118 | 1.586 | 1 |
| H119 | 1.586 | 1 |
| H61 | 3.3803 | 1 |
| H59 | 3.3803 | 1 |
| H60 | 3.3803 | 1 |
| H62 | 3.3803 | 1 |
| H64 | 3.3803 | 1 |
| H63 | 3.3803 | 1 |
| H67 | 3.3803 | 1 |
| H65 | 3.3803 | 1 |
| H66 | 3.3803 | 1 |
| H128 | 4.3113 | 1 |
| H129 | 4.3113 | 1 |
| H70 | 1.2868 | 1 |
| H71 | 1.2868 | 1 |
| H122 | 2.2827 | 1 |
| H123 | 2.2827 | 1 |
| H112 | 1.29 | 1 |
| H113 | 1.29 | 1 |
| H108 | 1.29 | 1 |
| H109 | 1.29 | 1 |
| H116 | 1.29 | 1 |
| H117 | 1.29 | 1 |
| H104 | 1.29 | 1 |
| H105 | 1.29 | 1 |
| H84 | 1.29 | 1 |
| H85 | 1.29 | 1 |
| H80 | 1.29 | 1 |
| H81 | 1.29 | 1 |
| H120 | 1.586 | 1 |
| H121 | 1.586 | 1 |
| H88 | 1.29 | 1 |
| H89 | 1.29 | 1 |
| H76 | 1.29 | 1 |
| H77 | 1.29 | 1 |
| H57 | 0.8934 | 1 |
| H56 | 0.8934 | 1 |
| H58 | 0.8934 | 1 |
| H100 | 2.0122 | 1 |
| H101 | 2.0122 | 1 |
| H92 | 2.0122 | 1 |
| H93 | 2.0122 | 1 |
| H72 | 1.2459 | 1 |
| H73 | 1.2459 | 1 |
| H134 | 5.1989 | 1 |
| H124 | 2.2827 | 1 |
| H125 | 2.2827 | 1 |
| H130 | 4.1244 | 1 |
| H131 | 4.1244 | 1 |
| H132 | 3.9476 | 1 |
| H133 | 3.9476 | 1 |
| H97 | 5.34 | 1 |
| H96 | 5.34 | 1 |
| H68 | 1.2868 | 1 |
| H69 | 1.2868 | 1 |
| H54 | 0.8934 | 1 |
| H55 | 0.8934 | 1 |
| H53 | 0.8934 | 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
