Neostigmine (C12H19N2O2+)
BMRB entry bmse000762
Entry DOI: doi:10.13018/BMSE000762
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000762.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000762.molAll files for
bmse000762Time Domain Data:
bmse000762.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 |
|---|---|---|---|
| C6 | C6 | 149.865 | 1 |
| C7 | C7 | 59.713 | 1 |
| C8 | C8 | 59.713 | 1 |
| C9 | C9 | 59.713 | 1 |
| C10 | C10 | 117.259 | 1 |
| C11 | C11 | 119.955 | 1 |
| C12 | C12 | 154.484 | 1 |
| C13 | C13 | 134.148 | 1 |
| C14 | C14 | 126.987 | 1 |
| C15 | C15 | 158.809 | 1 |
| C16 | C16 | 38.993 | 2 |
| C16 | C16 | 38.833 | 2 |
| C17 | C17 | 38.993 | 2 |
| C17 | C17 | 38.833 | 2 |
| H18 | H18 | 3.667 | 1 |
| H19 | H19 | 3.667 | 1 |
| H20 | H20 | 3.667 | 1 |
| H21 | H21 | 3.667 | 1 |
| H22 | H22 | 3.667 | 1 |
| H23 | H23 | 3.667 | 1 |
| H24 | H24 | 3.667 | 1 |
| H25 | H25 | 3.667 | 1 |
| H26 | H26 | 3.667 | 1 |
| H27 | H27 | 7.694 | 4 |
| H28 | H28 | 7.768 | 1 |
| H29 | H29 | 7.694 | 4 |
| H30 | H30 | 7.389 | 1 |
| H31 | H31 | 3.149 | 2 |
| H31 | H31 | 3.005 | 2 |
| H32 | H32 | 3.149 | 2 |
| H32 | H32 | 3.005 | 2 |
| H33 | H33 | 3.149 | 2 |
| H33 | H33 | 3.005 | 2 |
| H34 | H34 | 3.149 | 2 |
| H34 | H34 | 3.005 | 2 |
| H35 | H35 | 3.149 | 2 |
| H35 | H35 | 3.005 | 2 |
| H36 | H36 | 3.149 | 2 |
| H36 | H36 | 3.005 | 2 |
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/bmse000762/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/bmse000762/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/bmse000762/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/bmse000762/nmr/set01/spectra/HH_COSY.png)