4-Acetamidobutyric Acid (C6H11NO3)
BMRB entry bmse000468
Entry DOI: doi:10.13018/BMSE000468
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000468.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000468.molAll files for
bmse000468Time Domain Data:
bmse000468.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 - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C2 | C5 | 25.045 | |
| C4 | C6 | 41.974 | |
| C3 | C7 | 37.55 | |
| C6 | C8 | 185.505 | |
| C5 | C9 | 176.761 | |
| C1 | C10 | 24.582 | |
| H14 | H11 | 1.735 | |
| H15 | H12 | 1.735 | |
| H18 | H13 | 3.156 | |
| H19 | H14 | 3.156 | |
| H16 | H15 | 2.191 | |
| H17 | H16 | 2.191 | |
| H12 | H18 | 1.97 | |
| H13 | H19 | 1.97 | |
| H11 | H20 | 1.97 |
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
