Myo-Inositol (C6H12O6)

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BMRB entry bmse000103

Entry DOI: doi:10.13018/BMSE000103
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000103.str

NMR-STAR

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Structure file (mol/sdf):

bmse000103.mol

All files for

bmse000103

Time Domain Data:

bmse000103.zip

View 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: 7.4
Spectrometer: Bruker DMX - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C5C177.0734
C5C175.1154
C5C174.9064
C5C173.8494
C6C277.0734
C6C275.1154
C6C274.9064
C6C273.8494
C3C377.0734
C3C375.1154
C3C374.9064
C3C373.8494
C1C477.0734
C1C475.1154
C1C474.9064
C1C473.8494
C4C577.0734
C4C575.1154
C4C574.9064
C4C573.8494
C2C677.0734
C2C675.1154
C2C674.9064
C2C673.8494
H17H134.0474
H17H133.6094
H17H133.5204
H17H133.2644
H18H144.0474
H18H143.6094
H18H143.5204
H18H143.2644
H15H154.0474
H15H153.6094
H15H153.5204
H15H153.2644
H13H164.0474
H13H163.6094
H13H163.5204
H13H163.2644
H16H174.0474
H16H173.6094
H16H173.5204
H16H173.2644
H14H184.0474
H14H183.6094
H14H183.5204
H14H183.2644

NMR experiments

1: 1D 1H, 0.5 mM
Sample: 0.5mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 1
Download time domain data: bmse000103_1.zip

2: 1D 1H, 2.0 mM
Sample: 2.0mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 2
Download time domain data: bmse000103_2.zip

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

Array spectrum for 3
Download time domain data: bmse000103_3.zip

4: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 4
Download time domain data: bmse000103_4.zip

5: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 5
Download time domain data: bmse000103_5.zip

6: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 6
Download time domain data: bmse000103_6.zip

7: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 7
Download time domain data: bmse000103_7.zip

8: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 8
Download time domain data: bmse000103_8.zip

9: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 9
Download time domain data: bmse000103_9.zip

10: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 10
Download time domain data: bmse000103_10.zip