Sodium Glycochenodeoxycholate (C26H42NNaO5)

Sodium Glycochenodeoxycholate bmse001110 - Data

View large 3D structure

BMRB entry bmse001110

Entry DOI: doi:10.13018/BMSE001110
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse001110.str

NMR-STAR

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Structure file (mol/sdf):

bmse001110.mol

All files for

bmse001110

Time Domain Data:

bmse001110.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C1955.62634
C2641.91461
C2432.234
C2035.31234
C2541.91461
C1838.99774
C1641.41114
C1120.16894
C923.11724
C2166.16531
C627.87464
C530.75594
C1334.77634
C1035.44634
C311.65911
C1539.46674
C1250.05254
C222.71511
C839.66774
C1770.31161
C431.6941
C118.29271
C732.43111
C22171.65234
C1443.99231
C23171.99514
H740.8664
H731.06534
H721.23754
H681.34274
H711.39354
H690.9734
H671.10434
H651.16274
H561.16764
H573.61121
H521.21624
H531.31844
H701.37194
H461.38164
H471.46434
H441.46924
H451.65894
H601.68814
H610.59841
H540.59841
H550.59841
H401.75624
H411.78544
H391.84
H640.8271
H580.8271
H590.8271
H381.91684
H372.19414
H363.17581
H501.15792
H511.65892
H420.88541
H430.88541
H340.88541
H352.00922
H482.14062
H623.34661
H633.34661

NMR experiments

1: 1D 1H
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001110_1.zip

2: 2D 1H-1H TOCSY
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001110_2.zip

3: 1D 13C
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001110_3.zip

4: 1D DEPT90
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001110_4.zip

5: 1D DEPT135
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001110_5.zip

6: 2D 1H-13C HSQC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001110_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001110_7.zip

8: 2D 1H-13C HMBC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001110_8.zip

9: 2D 1H-1H COSY
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001110_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA
Download time domain data: bmse001110_10.zip