4-Aminoantipyrine (C11H13N3O)
BMRB entry bmse000147
Entry DOI: doi:10.13018/BMSE000147
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Gareth Westler, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000147.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000147.molAll files for
bmse000147Time Domain Data:
bmse000147.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 |
|---|---|---|---|
| H22 | H1 | 7.513 | 1 |
| H23 | H2 | 7.579 | 1 |
| H24 | H3 | 7.579 | 1 |
| H25 | H4 | 7.365 | 1 |
| H26 | H5 | 7.365 | 1 |
| H16 | H6 | 2.232 | 1 |
| H18 | H7 | 2.232 | 1 |
| H17 | H8 | 2.232 | 1 |
| H21 | H9 | 3.037 | 1 |
| H20 | H10 | 3.037 | 1 |
| H19 | H11 | 3.037 | 1 |
| C3 | C14 | 131.816 | 1 |
| C4 | C15 | 132.393 | 1 |
| C5 | C16 | 132.393 | 1 |
| C6 | C17 | 129.319 | 1 |
| C7 | C18 | 129.319 | 1 |
| C9 | C19 | 144.765 | 4 |
| C9 | C19 | 135.761 | 4 |
| C10 | C20 | 115.874 | 1 |
| C8 | C21 | 144.765 | 4 |
| C8 | C21 | 135.761 | 4 |
| C11 | C22 | 163.627 | 1 |
| C1 | C23 | 11.739 | 1 |
| C2 | C24 | 37.230 | 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/bmse000147/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/bmse000147/nmr/set01/spectra/1H_13C_HSQC.png)