Ergosterol (C28H44O)

View large 3D structure

BMRB entry bmse000494

Entry DOI: doi:10.13018/BMSE000494
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000494.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse000494.mol

All files for

bmse000494

Time Domain Data:

bmse000494.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
C28C267.0094
C25C355.7144
C24C454.5474
C26C546.2264
C16C640.7744
C23C7141.3591
C12C839.0754
C27C937.0144
C11C1038.3664
C14C1131.9694
C6C1219.9554
C20C1342.8164
C21C14142.4371
C15C1528.2934
C10C16122.2474
C5C1719.6504
C9C18118.9434
C17C1922.9924
C13C2021.0994
C22C2173.1111
C4C2217.5994
C8C23138.2264
C7C24134.6214
C19C2540.4294
C18C2633.0144
C3C2716.2714
C1C2812.0454
C2C2919.9554
H71H302.0154
H70H311.8774
H72H321.4814
H62H332.4684
H63H342.2844
H54H352.0154
H55H361.8774
H52H371.6664
H53H381.4814
H58H391.2984
H59H402.4684
H47H411.0354
H45H420.9254
H46H430.8314
H68H441.2984
H60H452.2844
H61H462.0154
H51H475.5714
H44H480.6304
H42H491.0354
H43H500.9254
H50H515.3834
H64H521.8774
H65H531.6664
H56H541.4814
H57H551.2984
H69H563.6381
H39H570.8314
H40H580.6304
H41H591.0354
H49H605.1994
H48H615.1994
H67H632.0154
H66H641.8774
H38H650.9254
H36H660.8314
H37H670.6304
H31H681.0354
H32H690.9254
H30H700.8314
H33H710.6304
H35H721.0354
H34H730.9254

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: bmse000494_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: bmse000494_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: bmse000494_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: bmse000494_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: bmse000494_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: bmse000494_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: bmse000494_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: bmse000494_8.zip