2-naphthoic Acid (C11H8O2)
BMRB entry bmse000693
Entry DOI: doi:10.13018/BMSE000693
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000693.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000693.molAll files for
bmse000693Time Domain Data:
bmse000693.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C9 | C3 | 136.543 | 4 |
| C9 | C3 | 133.578 | 4 |
| C8 | C4 | 136.543 | 4 |
| C8 | C4 | 133.578 | 4 |
| C7 | C5 | 131.75 | 1 |
| C10 | C6 | 129.016 | 1 |
| C5 | C7 | 129.997 | 4 |
| C5 | C7 | 128.853 | 4 |
| C5 | C7 | 128.778 | 4 |
| C5 | C7 | 128.482 | 4 |
| C5 | C7 | 127.333 | 4 |
| C5 | C7 | 126.141 | 4 |
| C4 | C8 | 129.997 | 4 |
| C4 | C8 | 128.853 | 4 |
| C4 | C8 | 128.778 | 4 |
| C4 | C8 | 128.482 | 4 |
| C4 | C8 | 127.333 | 4 |
| C4 | C8 | 126.141 | 4 |
| C3 | C9 | 129.997 | 4 |
| C3 | C9 | 128.853 | 4 |
| C3 | C9 | 128.778 | 4 |
| C3 | C9 | 128.482 | 4 |
| C3 | C9 | 127.333 | 4 |
| C3 | C9 | 126.141 | 4 |
| C6 | C10 | 129.997 | 4 |
| C6 | C10 | 128.853 | 4 |
| C6 | C10 | 128.778 | 4 |
| C6 | C10 | 128.482 | 4 |
| C6 | C10 | 127.333 | 4 |
| C6 | C10 | 126.141 | 4 |
| C2 | C11 | 129.997 | 4 |
| C2 | C11 | 128.853 | 4 |
| C2 | C11 | 128.778 | 4 |
| C2 | C11 | 128.482 | 4 |
| C2 | C11 | 127.333 | 4 |
| C2 | C11 | 126.141 | 4 |
| C1 | C12 | 129.997 | 4 |
| C1 | C12 | 128.853 | 4 |
| C1 | C12 | 128.778 | 4 |
| C1 | C12 | 128.482 | 4 |
| C1 | C12 | 127.333 | 4 |
| C1 | C12 | 126.141 | 4 |
| C11 | C13 | 129.997 | 4 |
| C11 | C13 | 128.853 | 4 |
| C11 | C13 | 128.778 | 4 |
| C11 | C13 | 128.482 | 4 |
| C11 | C13 | 127.333 | 4 |
| C11 | C13 | 126.141 | 4 |
| H20 | H14 | 8.601 | 1 |
| H18 | H15 | 8.045 | 4 |
| H18 | H15 | 7.966 | 4 |
| H18 | H15 | 7.902 | 4 |
| H17 | H16 | 8.045 | 4 |
| H17 | H16 | 7.966 | 4 |
| H17 | H16 | 7.902 | 4 |
| H16 | H17 | 8.045 | 4 |
| H16 | H17 | 7.966 | 4 |
| H16 | H17 | 7.902 | 4 |
| H19 | H18 | 8.045 | 4 |
| H19 | H18 | 7.966 | 4 |
| H19 | H18 | 7.902 | 4 |
| H15 | H19 | 7.581 | 4 |
| H15 | H19 | 7.535 | 4 |
| H14 | H20 | 7.581 | 4 |
| H14 | H20 | 7.535 | 4 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
