D-pinitol (C7H14O6)
BMRB entry bmse000740
Entry DOI: doi:10.13018/BMSE000740
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000740.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000740.molAll files for
bmse000740Time Domain Data:
bmse000740.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 |
|---|---|---|---|
| C7 | C7 | 85.505 | 1 |
| C5 | C8 | 74.8454 | 4 |
| C5 | C8 | 72.538 | 4 |
| C6 | C9 | 74.8454 | 4 |
| C6 | C9 | 72.538 | 4 |
| C3 | C10 | 74.367 | 4 |
| C3 | C10 | 74.173 | 4 |
| C3 | C10 | 73.219 | 4 |
| C4 | C11 | 74.367 | 4 |
| C4 | C11 | 74.173 | 4 |
| C4 | C11 | 73.219 | 4 |
| C2 | C12 | 74.367 | 4 |
| C2 | C12 | 74.173 | 4 |
| C2 | C12 | 73.219 | 4 |
| C1 | C13 | 62.493 | 1 |
| H22 | H14 | 3.329 | 1 |
| H20 | H15 | 3.993 | 4 |
| H20 | H15 | 3.773 | 4 |
| H20 | H15 | 3.637 | 4 |
| H21 | H16 | 3.993 | 4 |
| H21 | H16 | 3.773 | 4 |
| H21 | H16 | 3.637 | 4 |
| H18 | H17 | 3.993 | 4 |
| H18 | H17 | 3.773 | 4 |
| H18 | H17 | 3.637 | 4 |
| H19 | H18 | 3.993 | 4 |
| H19 | H18 | 3.773 | 4 |
| H19 | H18 | 3.637 | 4 |
| H17 | H19 | 3.993 | 4 |
| H17 | H19 | 3.773 | 4 |
| H17 | H19 | 3.637 | 4 |
| H16 | H25 | 3.583 | 1 |
| H15 | H26 | 3.583 | 1 |
| H14 | H27 | 3.583 | 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
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
7: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
