DL-2-Aminocaprylic Acid (C8H17NO2)
BMRB entry bmse000827
Entry DOI: doi:10.13018/BMSE000827
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley, Melanie E. Ulrich
NMR-STAR file:
bmse000827.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000827.molAll files for
bmse000827Time Domain Data:
bmse000827.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.59
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C5 | C4 | 33.718 | 4 |
| C5 | C4 | 31.195 | 4 |
| C5 | C4 | 27.647 | 4 |
| C4 | C5 | 33.718 | 4 |
| C4 | C5 | 31.195 | 4 |
| C4 | C5 | 27.647 | 4 |
| C6 | C6 | 37.418 | 1 |
| C3 | C7 | 33.718 | 4 |
| C3 | C7 | 31.195 | 4 |
| C3 | C7 | 27.647 | 4 |
| C7 | C8 | 58.784 | 1 |
| C2 | C9 | 24.714 | 1 |
| C1 | C10 | 16.140 | 1 |
| C8 | C11 | 186.782 | 1 |
| H21 | H12 | 1.286 | 4 |
| H22 | H13 | 1.286 | 4 |
| H19 | H14 | 1.286 | 4 |
| H20 | H15 | 1.286 | 4 |
| H23 | H16 | 1.564 | |
| H24 | H17 | 1.564 | |
| H17 | H18 | 1.286 | 4 |
| H18 | H19 | 1.286 | 4 |
| H25 | H20 | 3.218 | 1 |
| H14 | H23 | 0.859 | 1 |
| H12 | H24 | 0.859 | 1 |
| H13 | H25 | 0.859 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.59
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.59
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000827/nmr/set01/spectra/HH_TOCSY/00.png)
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.59
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.59
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.59
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.59
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000827/nmr/set01/spectra/1H_13C_HSQC/00.png)
7: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.59
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000827/nmr/set01/spectra/1H_13C_HMBC/00.png)
8: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.59
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000827/nmr/set01/spectra/HH_COSY/00.png)
9: 2D [1H,13C]-HSQC SW small
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 11.59
Spectrometer: Bruker DMX - 500MHz