(+-)-Acetylcarnitine (C9H17NO4)
BMRB entry bmse000142
Entry DOI: doi:10.13018/BMSE000142
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Gareth Westler, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000142.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000142.molAll files for
bmse000142Time Domain Data:
bmse000142.zipView the GISSMO record for this entry.
Sample 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 - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C6 | C1 | 70.836 | 1 |
| C8 | C2 | 69.574 | 1 |
| C5 | C3 | 42.906 | 1 |
| C1 | C9 | 23.316 | 1 |
| C2 | C12 | 56.51 | 1 |
| C3 | C13 | 56.51 | 1 |
| C4 | C14 | 56.51 | 1 |
| H29 | H15 | 3.715 | 1 |
| H30 | H16 | 3.715 | 1 |
| H31 | H17 | 5.594 | 1 |
| H27 | H18 | 2.561 | 1 |
| H28 | H19 | 2.561 | 1 |
| H15 | H20 | 2.13 | 1 |
| H16 | H21 | 2.13 | 1 |
| H17 | H22 | 2.13 | 1 |
| H18 | H23 | 3.184 | 1 |
| H19 | H24 | 3.184 | 1 |
| H20 | H25 | 3.184 | 1 |
| H22 | H26 | 3.184 | 1 |
| H23 | H27 | 3.184 | 1 |
| H21 | H28 | 3.184 | 1 |
| H26 | H29 | 3.184 | 1 |
| H25 | H30 | 3.184 | 1 |
| H24 | H31 | 3.184 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
