Undecanedioic Acid (C11H20O4)
BMRB entry bmse000847
Entry DOI: doi:10.13018/BMSE000847
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000847.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000847.molAll files for
bmse000847Time Domain Data:
bmse000847.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | C5 | 30.474 | 4 |
| C1 | C5 | 30.394 | 4 |
| C1 | C5 | 30.237 | 4 |
| C2 | C6 | 30.474 | 4 |
| C2 | C6 | 30.394 | 4 |
| C2 | C6 | 30.237 | 4 |
| C3 | C7 | 30.474 | 4 |
| C3 | C7 | 30.394 | 4 |
| C3 | C7 | 30.237 | 4 |
| C4 | C8 | 30.474 | 4 |
| C4 | C8 | 30.394 | 4 |
| C4 | C8 | 30.237 | 4 |
| C5 | C9 | 30.474 | 4 |
| C5 | C9 | 30.394 | 4 |
| C5 | C9 | 30.237 | 4 |
| C6 | C10 | 26.111 | 1 |
| C7 | C11 | 26.111 | 1 |
| C8 | C12 | 34.960 | 1 |
| C9 | C13 | 34.960 | 1 |
| C10 | C14 | 177.759 | 1 |
| C11 | C15 | 177.759 | 1 |
| H16 | H16 | 1.323 | 4 |
| H17 | H17 | 1.323 | 4 |
| H18 | H18 | 1.323 | 4 |
| H19 | H19 | 1.323 | 4 |
| H20 | H20 | 1.323 | 4 |
| H21 | H21 | 1.323 | 4 |
| H24 | H22 | 1.323 | 4 |
| H25 | H23 | 1.323 | 4 |
| H22 | H24 | 1.323 | 4 |
| H23 | H25 | 1.323 | 4 |
| H28 | H26 | 1.592 | 1 |
| H29 | H27 | 1.592 | 1 |
| H26 | H28 | 1.592 | 1 |
| H27 | H29 | 1.592 | 1 |
| H30 | H30 | 2.273 | 1 |
| H31 | H31 | 2.273 | 1 |
| H32 | H32 | 2.273 | 1 |
| H33 | H33 | 2.273 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000847/nmr/set01/spectra/HH_TOCSY/00.png)
3: 1D 13C
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000847/nmr/set01/spectra/1H_13C_HSQC/00.png)
7: 2D [1H,13C]-HMBC
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000847/nmr/set01/spectra/1H_13C_HMBC/00.png)
8: 2D [1H,1H]-COSY
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000847/nmr/set01/spectra/HH_COSY/00.png)