Dioctyl Sulfosuccinate (C20H38O7S)
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.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000720.molAll files for
bmse000720Time Domain Data:
bmse000720.zipSample 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
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
