Ethyl 4-aminobutyrate (C6H13NO2)
BMRB entry bmse000973
Entry DOI: doi:10.13018/BMSE000973
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000973.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000973.molAll files for
bmse000973Time Domain Data:
bmse000973.zipView the GISSMO record for this entry.
Sample 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 |
|---|---|---|---|
| C3 | C4 | 22.62 | 1 |
| C4 | C5 | 31.19 | 1 |
| C5 | C6 | 39.39 | 1 |
| C6 | C7 | 172.92 | 1 |
| C2 | C8 | 60.86 | 1 |
| C1 | C9 | 14.16 | 1 |
| H15 | H10 | 2.12 | 1 |
| H16 | H11 | 2.12 | 1 |
| H17 | H12 | 2.5 | 1 |
| H18 | H13 | 2.5 | 1 |
| H19 | H14 | 3.14 | 1 |
| H20 | H15 | 3.14 | |
| H13 | H16 | 4.13 | |
| H14 | H17 | 4.13 | |
| H10 | H20 | 1.25 | 1 |
| H11 | H21 | 1.25 | 1 |
| H12 | H22 | 1.25 | 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/bmse000973/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/bmse000973/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/bmse000973/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/bmse000973/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/bmse000973/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/bmse000973/nmr/set01/spectra/1H_13C_HSQC_SW_small/00.png)