D-Panthenol (C9H19NO4)
BMRB entry bmse000445
Entry DOI: doi:10.13018/BMSE000445
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000445.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000445.molAll files for
bmse000445Time Domain Data:
bmse000445.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C9 | C6 | 41.339 | 1 |
| C7 | C7 | 78.543 | 1 |
| C6 | C8 | 71.128 | 1 |
| C1 | C9 | 23.272 | 2 |
| C2 | C10 | 21.868 | 2 |
| C8 | C11 | 177.88 | 1 |
| C4 | C12 | 38.602 | 1 |
| C3 | C13 | 33.703 | 1 |
| C5 | C14 | 62.015 | 1 |
| H29 | H15 | 3.982 | 1 |
| H27 | H16 | 3.510 | 2 |
| H28 | H17 | 3.392 | 2 |
| H17 | H18 | 0.930 | 4 |
| H16 | H19 | 0.894 | 4 |
| H15 | H20 | 0.930 | 4 |
| H19 | H21 | 0.894 | 4 |
| H20 | H22 | 0.930 | 4 |
| H18 | H23 | 0.894 | 4 |
| H23 | H25 | 3.304 | 1 |
| H24 | H26 | 3.304 | 1 |
| H21 | H28 | 1.764 | 1 |
| H22 | H29 | 1.764 | 1 |
| H25 | H31 | 3.632 | 1 |
| H26 | H32 | 3.632 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000445/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000445/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000445/nmr/set01/spectra/1H_13C_HMBC.png)