5-alpha-cholestan-3-one (C27H46O)

View large 3D structure

BMRB entry bmse000489

Entry DOI: doi:10.13018/BMSE000489
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000489.str

NMR-STAR

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Structure file (mol/sdf):

bmse000489.mol

All files for

bmse000489

Time Domain Data:

bmse000489.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C27C242.9761
C24C356.6584
C22C436.1794
C25C554.1894
C26C636.0331
C23C756.6584
C16C845.1334
C14C940.2924
C12C1039.8964
C20C1147.0984
C10C1238.9554
C11C1338.5994
C9C1436.5374
C15C1532.1124
C5C1612.4591
C19C1735.7834
C4C1811.8591
C17C1929.3694
C13C2028.6334
C8C2124.6184
C21C22212.5841
C3C2319.0551
C6C2424.2204
C7C2521.8404
C18C2638.8394
C1C2723.2184
C2C2822.9574
H73H292.3264
H71H302.0314
H74H311.8144
H72H321.6904
H64H331.6374
H65H341.5254
H60H351.3084
H61H361.1054
H56H370.7204
H57H382.3264
H70H392.0314
H52H401.8144
H53H411.6904
H54H421.6374
H55H431.5254
H50H441.3084
H51H451.1054
H62H460.7204
H63H472.3264
H41H480.6751
H43H490.6751
H42H500.6751
H69H512.0314
H40H521.0051
H38H531.0051
H39H541.0051
H66H551.8144
H67H561.6904
H58H571.6374
H59H581.5254
H48H591.3084
H49H601.1054
H37H610.9051
H36H620.9051
H35H630.9051
H44H640.7204
H45H652.3264
H46H662.0314
H47H671.8144
H68H681.6904
H31H690.8631
H29H700.8631
H30H710.8631
H32H720.8631
H34H730.8631
H33H740.8631

NMR experiments

1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 1
Download time domain data: bmse000489_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 2
Download time domain data: bmse000489_2.zip

3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 3
Download time domain data: bmse000489_3.zip

4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 4
Download time domain data: bmse000489_4.zip

5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 5
Download time domain data: bmse000489_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 6
Download time domain data: bmse000489_6.zip

7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 7
Download time domain data: bmse000489_7.zip

8: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 8
Download time domain data: bmse000489_8.zip