Vitamin K1 (C31H46O2)

Vitamin K1 bmse001275 - Data

View large 3D structure

BMRB entry bmse001275

Entry DOI: doi:10.13018/BMSE001275
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001275.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse001275.mol

All files for

bmse001275

Time Domain Data:

bmse001275.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C122.711
C222.61241
C319.70591
C419.6441
C516.29321
C612.69221
C7126.29151
C8126.17121
C939.33164
C1024.43074
C1124.77634
C1225.26614
C1336.614
C1436.7114
C1537.29414
C1637.37594
C1740.00341
C18133.32591
C19133.27241
C20118.75021
C2125.97771
C2227.95291
C2332.61064
C2432.74144
C25137.95451
C26143.32241
C27146.18981
C28132.11134
C29132.15054
C30185.49211
C31184.5521
H340.90211
H350.90211
H360.90211
H370.90211
H380.90211
H390.90211
H400.85331
H410.85331
H420.85331
H430.85331
H440.85331
H450.85331
H461.82151
H471.82151
H481.82151
H492.23491
H502.23491
H512.23491
H528.12641
H538.12641
H541.05734
H551.08624
H561.17754
H571.23524
H581.24964
H591.25444
H601.32174
H611.42744
H621.05734
H631.05734
H641.05734
H651.05734
H661.05734
H671.05734
H681.05734
H691.05734
H701.98011
H711.98011
H727.73031
H737.73031
H745.04151
H753.40751
H763.40751
H771.55721
H781.3891
H791.3891

NMR experiments

1: 1D 1H
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001275_1.zip

2: 2D 1H-1H TOCSY
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001275_2.zip

3: 1D 13C
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001275_3.zip

4: 1D DEPT90
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001275_4.zip

5: 1D DEPT135
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001275_5.zip

6: 2D 1H-13C HSQC
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001275_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001275_7.zip

8: 2D 1H-13C HMBC
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001275_8.zip

9: 2D 1H-1H COSY
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001275_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA
Download time domain data: bmse001275_10.zip