(+/-) Nicotine (C10H14N2)
BMRB entry bmse000105
Entry DOI: doi:10.13018/BMSE000105
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000105.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000105.molAll files for
bmse000105Time Domain Data:
bmse000105.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 |
|---|---|---|---|
| C1 | C1 | 40.915 | 1 |
| C2 | C2 | 127.616 | 1 |
| C4 | C3 | 139.977 | 1 |
| C6 | C4 | 152.955 | 1 |
| C8 | C5 | 151.814 | 1 |
| C3 | C6 | 33.077 | 4 |
| C5 | C7 | 24.219 | 4 |
| C7 | C8 | 58.779 | 1 |
| C9 | C9 | 132.286 | 1 |
| C10 | C10 | 72.388 | 1 |
| H13 | H13 | 2.744 | 1 |
| H14 | H14 | 2.744 | 1 |
| H15 | H15 | 2.744 | 1 |
| H16 | H16 | 7.596 | 1 |
| H19 | H17 | 8.049 | 1 |
| H22 | H18 | 8.634 | 1 |
| H25 | H19 | 8.661 | 1 |
| H17 | H20 | 2.585 | 4 |
| H18 | H21 | 2.335 | 4 |
| H20 | H22 | 2.585 | 4 |
| H21 | H23 | 2.335 | 4 |
| H23 | H24 | 3.802 | 2 |
| H24 | H25 | 3.311 | 2 |
| H26 | H26 | 4.417 | 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/bmse000105/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/bmse000105/nmr/set01/spectra/1H_13C_HSQC.png)