3-octadecoxypropane-1,2-diol (C21H44O3)

3-octadecoxypropane-1,2-diol bmse001163 - Data

View large 3D structure

BMRB entry bmse001163

Entry DOI: doi:10.13018/BMSE001163
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse001163.str

NMR-STAR

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Structure file (mol/sdf):

bmse001163.mol

All files for

bmse001163

Time Domain Data:

bmse001163.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
C1029.46214
C1129.46214
C929.46214
C1229.46214
C829.46214
C1329.46214
C729.46214
C1431.85984
C629.46214
C1529.46214
C529.46214
C429.46214
C1625.98051
C329.46214
C1729.42921
C222.66311
C1871.69961
C114.12341
C2072.36791
C2170.23371
C1964.28731
H681.25894
H671.26514
H441.25894
H451.25894
H461.25894
H471.25894
H421.25894
H431.25894
H481.25894
H491.25894
H401.25894
H411.25894
H501.25894
H511.25894
H381.25894
H391.25894
H521.25894
H531.25894
H361.25894
H371.25894
H541.25894
H551.25894
H341.25894
H351.25894
H321.31621
H331.31621
H561.25894
H571.25894
H301.56711
H311.56711
H581.2761
H591.2761
H283.46891
H293.46891
H600.88571
H610.88571
H270.88571
H253.52361
H263.52361
H643.86751
H653.65742
H663.72222

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: bmse001163_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: bmse001163_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: bmse001163_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: bmse001163_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: bmse001163_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: bmse001163_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: bmse001163_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: bmse001163_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: bmse001163_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: bmse001163_10.zip