1-methylnaphthalene (C11H10)
BMRB entry bmse000531
Entry DOI: doi:10.13018/BMSE000531
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000531.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000531.molAll files for
bmse000531Time Domain Data:
bmse000531.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C11 | C1 | 134.729 | 4 |
| C10 | C2 | 134.013 | 4 |
| C9 | C3 | 133.075 | 4 |
| C8 | C4 | 128.990 | 4 |
| C7 | C5 | 127.021 | 4 |
| C5 | C6 | 126.834 | 4 |
| C6 | C7 | 126.179 | 4 |
| C4 | C8 | 126.024 | 4 |
| C1 | C9 | 19.853 | 1 |
| C3 | C10 | 124.579 | 4 |
| C2 | C11 | 128.990 | 4 |
| H21 | H12 | 7.997 | 4 |
| H20 | H13 | 7.843 | 4 |
| H18 | H14 | 7.704 | 4 |
| H19 | H15 | 7.498 | 4 |
| H17 | H16 | 7.371 | 4 |
| H12 | H17 | 2.697 | 1 |
| H13 | H18 | 2.697 | 1 |
| H14 | H19 | 2.697 | 1 |
| H16 | H20 | 7.315 | 4 |
| H15 | H21 | 7.997 | 4 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
