Ergocalciferol (C28H44O)

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BMRB entry bmse000510

Entry DOI: doi:10.13018/BMSE000510
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000510.str

NMR-STAR

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Structure file (mol/sdf):

bmse000510.mol

All files for

bmse000510

Time Domain Data:

bmse000510.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
C28C245.7501
C26C356.4214
C27C456.4214
C15C528.9984
C16C627.7844
C17C723.0004
C22C840.3974
C23C9142.2361
C6C1012.2531
C7C11561.0004
C8C1222.2184
C5C1321.1011
C10C14135.6031
C12C15117.4951
C9C16131.9331
C13C17122.4381
C20C1842.7981
C24C19135.0421
C19C2033.0931
C18C2145.8771
C3C2217.5771
C21C23145.0411
C25C2469.1961
C11C2531.9131
C14C2635.1231
C1C2719.9502
C2C2819.6372
C4C29112.4181
H71H301.9174
H72H311.6834
H59H321.4914
H60H331.2944
H61H341.9174
H62H351.6834
H63H361.4914
H64H371.2944
H69H381.9174
H45H390.5531
H44H400.5531
H46H410.5531
H47H421.6834
H48H431.4914
H49H441.2944
H50H451.9174
H43H461.0161
H41H471.0161
H42H481.0161
H52H495.1904
H55H506.0281
H51H515.1904
H56H526.2311
H68H531.6834
H67H541.4914
H65H552.5702
H66H562.2832
H36H570.9121
H38H580.9121
H37H590.9121
H70H603.9461
H53H612.3952
H54H622.1742
H57H631.2944
H58H641.9174
H32H650.8271
H31H660.8271
H30H670.8271
H34H680.8271
H33H690.8271
H35H700.8271
H39H715.0412
H40H724.8132

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: bmse000510_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: bmse000510_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: bmse000510_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: bmse000510_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: bmse000510_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: bmse000510_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: bmse000510_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: bmse000510_8.zip