Chenodeoxycholic Acid (C24H40O4)

Chenodeoxycholic Acid bmse000908 - Data bmse001132 - Data

View large 3D structure

BMRB entry bmse001132

Entry DOI: doi:10.13018/BMSE001132
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse001132.str

NMR-STAR

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Structure file (mol/sdf):

bmse001132.mol

All files for

bmse001132

Time Domain Data:

bmse001132.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C1844.00234
C2444.78661
C2244.42984
C1957.36454
C2335.18041
C1756.55061
C1540.54924
C1122.40424
C927.99394
C2071.93084
C629.58454
C530.88054
C1336.01084
C1037.9844
C312.54271
C1436.66861
C1238.51024
C223.94931
C841.60154
C1672.12154
C432.42621
C118.99591
C731.96581
C21178.16511
H671.23524
H661.42874
H681.46554
H621.08881
H651.47284
H631.02844
H611.194
H591.26354
H521.29024
H533.46861
H481.32054
H491.44914
H641.46434
H421.54264
H431.5944
H401.61614
H411.79974
H561.82174
H570.70751
H500.70751
H510.70751
H371.43241
H351.85774
H361.89184
H580.9611
H540.9611
H550.9611
H322.03484
H341.02844
H333.46861
H461.30392
H471.79242
H380.9611
H390.9611
H290.9611
H312.19272
H442.32132

NMR experiments

1: 1D 1H
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001132_1.zip

2: 2D 1H-1H TOCSY
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001132_2.zip

3: 1D 13C
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001132_3.zip

4: 1D DEPT90
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001132_4.zip

5: 1D DEPT135
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001132_5.zip

6: 2D 1H-13C HSQC
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001132_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001132_7.zip

8: 2D 1H-13C HMBC
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001132_8.zip

9: 2D 1H-1H COSY
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001132_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA
Download time domain data: bmse001132_10.zip