N-acetyl-histidine (C8H11N3O3)
BMRB entry bmse000707
Entry DOI: doi:10.13018/BMSE000707
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000707.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000707.molAll files for
bmse000707Time Domain Data:
bmse000707.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 |
|---|---|---|---|
| C7 | C7 | 57.487 | 1 |
| C2 | C8 | 31.108 | 1 |
| C6 | C9 | 134.439 | 1 |
| C8 | C10 | 180.253 | 1 |
| C3 | C11 | 119.931 | 1 |
| C5 | C12 | 176.211 | 1 |
| C4 | C13 | 137.369 | 1 |
| C1 | C14 | 24.591 | 1 |
| H22 | H15 | 4.441 | 1 |
| H18 | H16 | 3.158 | 2 |
| H19 | H17 | 2.998 | 2 |
| H20 | H20 | 7.053 | 1 |
| H21 | H21 | 8.046 | 1 |
| H16 | H22 | 1.968 | 1 |
| H17 | H23 | 1.968 | 1 |
| H15 | H24 | 1.968 | 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
