Decamethonium (C16H38N2+2)
BMRB entry bmse000719
Entry DOI: doi:10.13018/BMSE000719
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000719.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000719.molAll files for
bmse000719Time Domain Data:
bmse000719.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C15 | C3 | 69.442 | 1 |
| C16 | C4 | 69.442 | 1 |
| C13 | C5 | 24.922 | 1 |
| C14 | C6 | 24.922 | 1 |
| C11 | C7 | 28.07 | 1 |
| C12 | C8 | 28.07 | 1 |
| C9 | C9 | 30.959 | 4 |
| C9 | C9 | 30.794 | 4 |
| C10 | C10 | 30.959 | 4 |
| C10 | C10 | 30.794 | 4 |
| C7 | C11 | 30.959 | 4 |
| C7 | C11 | 30.794 | 4 |
| C8 | C12 | 30.959 | 4 |
| C8 | C12 | 30.794 | 4 |
| C1 | C13 | 55.44 | 1 |
| C2 | C14 | 55.44 | 1 |
| C3 | C15 | 55.44 | 1 |
| C4 | C16 | 55.44 | 1 |
| C5 | C17 | 55.44 | 1 |
| C6 | C18 | 55.44 | 1 |
| H53 | H19 | 3.302 | 1 |
| H54 | H20 | 3.302 | 1 |
| H55 | H21 | 3.302 | 1 |
| H56 | H22 | 3.302 | 1 |
| H49 | H23 | 1.773 | 1 |
| H50 | H24 | 1.773 | 1 |
| H51 | H25 | 1.773 | 1 |
| H52 | H26 | 1.773 | 1 |
| H45 | H27 | 1.355 | 4 |
| H45 | H27 | 1.312 | 4 |
| H46 | H28 | 1.355 | 4 |
| H46 | H28 | 1.312 | 4 |
| H47 | H29 | 1.355 | 4 |
| H47 | H29 | 1.312 | 4 |
| H48 | H30 | 1.355 | 4 |
| H48 | H30 | 1.312 | 4 |
| H41 | H31 | 1.355 | 4 |
| H41 | H31 | 1.312 | 4 |
| H42 | H32 | 1.355 | 4 |
| H42 | H32 | 1.312 | 4 |
| H43 | H33 | 1.355 | 4 |
| H43 | H33 | 1.312 | 4 |
| H44 | H34 | 1.355 | 4 |
| H44 | H34 | 1.312 | 4 |
| H37 | H35 | 1.355 | 4 |
| H37 | H35 | 1.312 | 4 |
| H38 | H36 | 1.355 | 4 |
| H38 | H36 | 1.312 | 4 |
| H39 | H37 | 1.355 | 4 |
| H39 | H37 | 1.312 | 4 |
| H40 | H38 | 1.355 | 4 |
| H40 | H38 | 1.312 | 4 |
| H20 | H39 | 3.095 | 1 |
| H21 | H40 | 3.095 | 1 |
| H19 | H41 | 3.095 | 1 |
| H23 | H42 | 3.095 | 1 |
| H24 | H43 | 3.095 | 1 |
| H22 | H44 | 3.095 | 1 |
| H27 | H45 | 3.095 | 1 |
| H26 | H46 | 3.095 | 1 |
| H25 | H47 | 3.095 | 1 |
| H28 | H48 | 3.095 | 1 |
| H29 | H49 | 3.095 | 1 |
| H30 | H50 | 3.095 | 1 |
| H32 | H51 | 3.095 | 1 |
| H31 | H52 | 3.095 | 1 |
| H33 | H53 | 3.095 | 1 |
| H34 | H54 | 3.095 | 1 |
| H35 | H55 | 3.095 | 1 |
| H36 | H56 | 3.095 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
