6-aminopenicillanic Acid (C8H12N2O3S)
BMRB entry bmse000312
Entry DOI: doi:10.13018/BMSE000312
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Murielle Gregoire, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000312.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000312.molAll files for
bmse000312Time Domain Data:
bmse000312.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 | C7 | 71.1638 | 1 |
| C8 | C8 | 66.4621 | 1 |
| C4 | C9 | 75.3481 | 1 |
| C3 | C10 | 63.03 | 1 |
| C5 | C11 | 182.6121 | 1 |
| C1 | C12 | 33.3993 | 2 |
| C2 | C13 | 29.2323 | 2 |
| C7 | C14 | 177.6665 | 1 |
| H23 | H15 | 5.4948 | 1 |
| H22 | H16 | 4.1676 | 1 |
| H21 | H17 | 4.5819 | 1 |
| H16 | H18 | 1.6121 | 2 |
| H15 | H19 | 1.6121 | 2 |
| H17 | H20 | 1.6121 | 2 |
| H20 | H21 | 1.5162 | 2 |
| H18 | H22 | 1.5162 | 2 |
| H19 | H23 | 1.5162 | 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/bmse000312/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/bmse000312/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/bmse000312/nmr/set01/spectra/1H_13C_HMBC.png)