D-pinitol (C7H14O6)

D-pinitol bmse000740 - Data

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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.str

NMR-STAR

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Structure file (mol/sdf):

bmse000740.mol

All files for

bmse000740

Time Domain Data:

bmse000740.zip

View 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

Download time domain data: bmse000740_1.zip

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

Download time domain data: bmse000740_2.zip

3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000740_3.zip

4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000740_4.zip

5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000740_5.zip

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

Download time domain data: bmse000740_6.zip

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

Download time domain data: bmse000740_7.zip

8: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #8: 2D [1H,1H]-COSY

Download time domain data: bmse000740_8.zip