Dioctyl Sulfosuccinate (C20H38O7S)

Dioctyl Sulfosuccinate bmse000720 - Data

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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 ID	Author Nomenclature	Value	Ambiguity Code
C10	C10	39.600	4
C11	C11	39.580	4
C12	C12	34.261	4
C13	C13	31.052	4
C14	C14	31.037	4
C15	C15	30.908	4
C16	C16	68.403	4
C17	C17	30.871	4
C18	C18	29.643	4
C19	C19	68.346	4
C20	C20	24.339	4
C21	C21	24.200	4
C22	C22	62.355	1
C23	C23	14.436	4
C24	C24	14.400	4
C25	C25	24.173	4
C26	C26	170.46	1
C27	C27	172.104	1
C28	C28	11.317	4
C29	C29	11.275	4
H30	H30	1.599	4
H31	H31	1.599	4
H32	H32	3.140	4
H33	H33	2.988	4
H34	H34	1.369	4
H35	H35	3.140	4
H36	H36	2.988	4
H37	H37	1.369	4
H38	H38	3.140	4
H39	H39	2.988	4
H40	H40	4.172	4
H41	H41	4.037	4
H42	H42	1.369	4
H43	H43	3.140	4
H44	H44	2.988	4
H45	H45	1.369	4
H46	H46	4.172	4
H47	H47	4.037	4
H48	H48	3.140	4
H49	H49	2.988	4
H50	H50	1.369	4
H51	H51	3.140	4
H52	H52	4.172	4
H53	H53	0.901	4
H54	H54	0.901	4
H55	H55	0.901	4
H56	H56	0.901	4
H57	H57	0.901	4
H58	H58	0.901	4
H59	H59	2.988	4
H60	H60	1.369	4
H61	H61	0.901	4
H62	H62	0.901	4
H63	H63	0.901	4
H64	H64	0.901	4
H65	H65	0.901	4
H66	H66	0.901	4

NMR experiments

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

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

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

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

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