Alpha-Naphthoic Acid (C11H8O2)
BMRB entry bmse000178
Entry DOI: doi:10.13018/BMSE000178
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000178.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000178.molAll files for
bmse000178Time Domain Data:
bmse000178.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 | C2 | 131.578 | 4 |
| C1 | C2 | 130.966 | 4 |
| C1 | C2 | 129.447 | 4 |
| C1 | C2 | 128.928 | 4 |
| C1 | C2 | 128.301 | 4 |
| C1 | C2 | 128.126 | 4 |
| C1 | C2 | 126.918 | 4 |
| C2 | C3 | 131.578 | 4 |
| C2 | C3 | 130.966 | 4 |
| C2 | C3 | 129.447 | 4 |
| C2 | C3 | 128.928 | 4 |
| C2 | C3 | 128.301 | 4 |
| C2 | C3 | 128.126 | 4 |
| C2 | C3 | 126.918 | 4 |
| C3 | C4 | 131.578 | 4 |
| C3 | C4 | 130.966 | 4 |
| C3 | C4 | 129.447 | 4 |
| C3 | C4 | 128.928 | 4 |
| C3 | C4 | 128.301 | 4 |
| C3 | C4 | 128.126 | 4 |
| C3 | C4 | 126.918 | 4 |
| C4 | C5 | 131.578 | 4 |
| C4 | C5 | 130.966 | 4 |
| C4 | C5 | 129.447 | 4 |
| C4 | C5 | 128.928 | 4 |
| C4 | C5 | 128.301 | 4 |
| C4 | C5 | 128.126 | 4 |
| C4 | C5 | 126.918 | 4 |
| C6 | C6 | 131.578 | 4 |
| C6 | C6 | 130.966 | 4 |
| C6 | C6 | 129.447 | 4 |
| C6 | C6 | 128.928 | 4 |
| C6 | C6 | 128.301 | 4 |
| C6 | C6 | 128.126 | 4 |
| C6 | C6 | 126.918 | 4 |
| C5 | C7 | 131.578 | 4 |
| C5 | C7 | 130.966 | 4 |
| C5 | C7 | 129.447 | 4 |
| C5 | C7 | 128.928 | 4 |
| C5 | C7 | 128.301 | 4 |
| C5 | C7 | 128.126 | 4 |
| C5 | C7 | 126.918 | 4 |
| C7 | C8 | 131.578 | 4 |
| C7 | C8 | 130.966 | 4 |
| C7 | C8 | 129.447 | 4 |
| C7 | C8 | 128.928 | 4 |
| C7 | C8 | 128.301 | 4 |
| C7 | C8 | 128.126 | 4 |
| C7 | C8 | 126.918 | 4 |
| C8 | C9 | 140.316 | 4 |
| C8 | C9 | 136.002 | 4 |
| C8 | C9 | 131.838 | 4 |
| C9 | C10 | 140.316 | 4 |
| C9 | C10 | 136.002 | 4 |
| C9 | C10 | 131.838 | 4 |
| C10 | C11 | 140.316 | 4 |
| C10 | C11 | 136.002 | 4 |
| C10 | C11 | 131.838 | 4 |
| C11 | C12 | 180.953 | 1 |
| H14 | H15 | 8.214 | 4 |
| H14 | H15 | 7.952 | 4 |
| H14 | H15 | 7.567 | 4 |
| H15 | H16 | 8.214 | 4 |
| H15 | H16 | 7.952 | 4 |
| H15 | H16 | 7.567 | 4 |
| H16 | H17 | 8.214 | 4 |
| H16 | H17 | 7.952 | 4 |
| H16 | H17 | 7.567 | 4 |
| H17 | H18 | 8.214 | 4 |
| H17 | H18 | 7.952 | 4 |
| H17 | H18 | 7.567 | 4 |
| H19 | H19 | 8.214 | 4 |
| H19 | H19 | 7.952 | 4 |
| H19 | H19 | 7.567 | 4 |
| H18 | H20 | 8.214 | 4 |
| H18 | H20 | 7.952 | 4 |
| H18 | H20 | 7.567 | 4 |
| H20 | H21 | 8.214 | 4 |
| H20 | H21 | 7.952 | 4 |
| H20 | H21 | 7.567 | 4 |
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/bmse000178/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/bmse000178/nmr/set01/spectra/1H_13C_HSQC.png)