Trigonelline (C7H8NO2+)
BMRB entry bmse000152
Entry DOI: doi:10.13018/BMSE000152
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000152.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000152.molAll files for
bmse000152Time Domain Data:
bmse000152.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 |
|---|---|---|---|
| H14 | H1 | 8.083 | 1 |
| H15 | H2 | 8.839 | 3 |
| H16 | H3 | 8.839 | 3 |
| H17 | H4 | 9.124 | 1 |
| H12 | H5 | 4.443 | 2 |
| H13 | H6 | 4.443 | 2 |
| H11 | H7 | 4.443 | 2 |
| C2 | C8 | 130.381 | 1 |
| C3 | C9 | 147.448 | 1 |
| C4 | C10 | 148.74 | 1 |
| C5 | C11 | 148.535 | 1 |
| C6 | C12 | 139.587 | 1 |
| C7 | C13 | 170.543 | 1 |
| C1 | C14 | 50.987 | 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
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000152/nmr/set01/spectra/HH_TOCSY.png)
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
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000152/nmr/set01/spectra/1H_13C_HSQC.png)