Dioctyl Sulfosuccinate (C20H38O7S)

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BMRB entry bmse000720

Entry DOI: doi:10.13018/BMSE000720
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu

NMR-STAR file:

bmse000720.str

NMR-STAR

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Structure file (mol/sdf):

bmse000720.mol

All files for

bmse000720

Time Domain Data:

bmse000720.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C10C1039.6004
C11C1139.5804
C12C1234.2614
C13C1331.0524
C14C1431.0374
C15C1530.9084
C16C1668.4034
C17C1730.8714
C18C1829.6434
C19C1968.3464
C20C2024.3394
C21C2124.2004
C22C2262.3551
C23C2314.4364
C24C2414.4004
C25C2524.1734
C26C26170.461
C27C27172.1041
C28C2811.3174
C29C2911.2754
H30H301.5994
H31H311.5994
H32H323.1404
H33H332.9884
H34H341.3694
H35H353.1404
H36H362.9884
H37H371.3694
H38H383.1404
H39H392.9884
H40H404.1724
H41H414.0374
H42H421.3694
H43H433.1404
H44H442.9884
H45H451.3694
H46H464.1724
H47H474.0374
H48H483.1404
H49H492.9884
H50H501.3694
H51H513.1404
H52H524.1724
H53H530.9014
H54H540.9014
H55H550.9014
H56H560.9014
H57H570.9014
H58H580.9014
H59H592.9884
H60H601.3694
H61H610.9014
H62H620.9014
H63H630.9014
H64H640.9014
H65H650.9014
H66H660.9014

NMR experiments

1: 1D 1H
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse000720_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #2: 2D [1H,1H]-TOCSY
Download time domain data: bmse000720_2.zip

3: 1D 13C
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse000720_3.zip

4: 1D DEPT90
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse000720_4.zip

5: 1D DEPT135
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse000720_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #6: 2D [1H,13C]-HSQC
Download time domain data: bmse000720_6.zip

7: 2D [1H,13C]-HMBC
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #7: 2D [1H,13C]-HMBC
Download time domain data: bmse000720_7.zip

8: 2D [1H,1H]-COSY
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #8: 2D [1H,1H]-COSY
Download time domain data: bmse000720_8.zip