(-)-cotinine (C10H12N2O)
BMRB entry bmse000577
Entry DOI: doi:10.13018/BMSE000577
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000577.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000577.molAll files for
bmse000577Time Domain Data:
bmse000577.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 |
|---|---|---|---|
| C9 | C4 | 65.399 | 1 |
| C4 | C5 | 29.751 | 1 |
| C5 | C6 | 32.542 | 1 |
| C10 | C7 | 181.424 | 1 |
| C8 | C8 | 139.291 | 1 |
| C1 | C9 | 30.612 | 1 |
| C3 | C10 | 138.334 | 1 |
| C7 | C11 | 149.928 | 1 |
| C2 | C12 | 127.27 | 1 |
| C6 | C13 | 151.076 | 1 |
| H25 | H14 | 4.831 | 1 |
| H19 | H15 | 2.610 | 4 |
| H20 | H16 | 1.942 | 4 |
| H21 | H17 | 2.610 | 4 |
| H22 | H18 | 1.942 | 4 |
| H16 | H19 | 2.61 | 4 |
| H14 | H20 | 2.61 | 4 |
| H15 | H21 | 2.61 | 4 |
| H18 | H22 | 7.78 | 1 |
| H24 | H23 | 8.464 | 1 |
| H17 | H24 | 7.507 | 1 |
| H23 | H25 | 8.509 | 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
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000577/nmr/set01/spectra/HH_TOCSY.png)
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
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000577/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000577/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000577/nmr/set01/spectra/HH_COSY.png)