1-Octanol (C8H18O)
BMRB entry bmse000970
Entry DOI: doi:10.13018/BMSE000970
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000970.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000970.molAll files for
bmse000970Time Domain Data:
bmse000970.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: multiple; see NMR-STAR file
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C5 | C2 | 31.819 | 4 |
| C5 | C2 | 29.399 | 4 |
| C5 | C2 | 29.288 | 4 |
| C4 | C3 | 31.819 | 4 |
| C4 | C3 | 29.399 | 4 |
| C4 | C3 | 29.288 | 4 |
| C6 | C4 | 25.740 | 1 |
| C3 | C5 | 31.819 | 4 |
| C3 | C5 | 29.399 | 4 |
| C3 | C5 | 29.288 | 4 |
| C7 | C6 | 32.803 | 1 |
| C2 | C7 | 22.668 | 1 |
| C8 | C8 | 63.108 | 1 |
| C1 | C9 | 14.120 | 1 |
| H19 | H10 | 1.304 | 4 |
| H20 | H11 | 1.304 | 4 |
| H17 | H12 | 1.304 | 4 |
| H18 | H13 | 1.304 | 4 |
| H21 | H14 | 1.304 | 4 |
| H22 | H15 | 1.304 | 4 |
| H15 | H16 | 1.304 | 4 |
| H16 | H17 | 1.304 | 4 |
| H23 | H18 | 1.568 | 1 |
| H24 | H19 | 1.568 | 1 |
| H13 | H20 | 1.304 | 4 |
| H14 | H21 | 1.304 | 4 |
| H25 | H22 | 3.641 | 1 |
| H26 | H23 | 3.641 | 1 |
| H12 | H24 | 0.883 | 1 |
| H10 | H25 | 0.883 | 1 |
| H11 | H26 | 0.883 | 1 |
NMR experiments
1: 1D 1H, 2.0 mM
Sample: 2mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 1D 1H
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
3: 2D [1H,1H]-TOCSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #3: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000970/nmr/set01/spectra/HH_TOCSY/00.png)
4: 1D 13C
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT90
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 1D DEPT135
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HSQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000970/nmr/set01/spectra/1H_13C_HSQC/00.png)
8: 2D [1H,13C]-HMBC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000970/nmr/set01/spectra/1H_13C_HMBC/00.png)
9: 2D [1H,1H]-COSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #9: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000970/nmr/set01/spectra/HH_COSY/00.png)
10: 2D [1H,13C]-HMQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #10: 2D [1H,13C]-HMQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000970/nmr/set01/spectra/1H_13C_HMQC/00.png)
11: 2D [1H,13C]-HSQC SW small
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #11: 2D [1H,13C]-HSQC SW small](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000970/nmr/set01/spectra/1H_13C_HSQC_SW_small/00.png)