5-(Acetylamino)-2-nitrobenzoic Acid (C9H8N2O5)
BMRB entry bmse000174
Entry DOI: doi:10.13018/BMSE000174
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Gareth Westler, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000174.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000174.molAll files for
bmse000174Time Domain Data:
bmse000174.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 | 26.073 | 1 |
| C2 | C2 | 128.576 | 4 |
| C2 | C2 | 122.200 | 4 |
| C3 | C3 | 128.576 | 4 |
| C3 | C3 | 122.200 | 4 |
| C4 | C4 | 120.531 | 1 |
| C6 | C5 | 146.121 | 4 |
| C6 | C5 | 142.175 | 4 |
| C6 | C5 | 140.399 | 4 |
| C8 | C6 | 146.121 | 4 |
| C8 | C6 | 142.175 | 4 |
| C8 | C6 | 140.399 | 4 |
| C7 | C7 | 146.121 | 4 |
| C7 | C7 | 142.175 | 4 |
| C7 | C7 | 140.399 | 4 |
| C5 | C8 | 177.112 | 4 |
| C5 | C8 | 175.843 | 4 |
| C9 | C9 | 177.112 | 4 |
| C9 | C9 | 175.843 | 4 |
| H17 | H17 | 2.181 | 1 |
| H19 | H18 | 2.181 | 1 |
| H18 | H19 | 2.181 | 1 |
| H20 | H20 | 8.070 | 4 |
| H20 | H20 | 7.583 | 4 |
| H21 | H21 | 8.070 | 4 |
| H21 | H21 | 7.583 | 4 |
| H22 | H22 | 7.530 | 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/bmse000174/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/bmse000174/nmr/set01/spectra/1H_13C_HSQC.png)