Vitamin K1 (C31H46O2)
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.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse001275.molAll files for
bmse001275Time Domain Data:
bmse001275.zipSample 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 ID | Value | Ambiguity Code |
|---|---|---|
| C1 | 22.71 | 1 |
| C2 | 22.6124 | 1 |
| C3 | 19.7059 | 1 |
| C4 | 19.644 | 1 |
| C5 | 16.2932 | 1 |
| C6 | 12.6922 | 1 |
| C7 | 126.2915 | 1 |
| C8 | 126.1712 | 1 |
| C9 | 39.3316 | 4 |
| C10 | 24.4307 | 4 |
| C11 | 24.7763 | 4 |
| C12 | 25.2661 | 4 |
| C13 | 36.61 | 4 |
| C14 | 36.711 | 4 |
| C15 | 37.2941 | 4 |
| C16 | 37.3759 | 4 |
| C17 | 40.0034 | 1 |
| C18 | 133.3259 | 1 |
| C19 | 133.2724 | 1 |
| C20 | 118.7502 | 1 |
| C21 | 25.9777 | 1 |
| C22 | 27.9529 | 1 |
| C23 | 32.6106 | 4 |
| C24 | 32.7414 | 4 |
| C25 | 137.9545 | 1 |
| C26 | 143.3224 | 1 |
| C27 | 146.1898 | 1 |
| C28 | 132.1113 | 4 |
| C29 | 132.1505 | 4 |
| C30 | 185.4921 | 1 |
| C31 | 184.552 | 1 |
| H34 | 0.9021 | 1 |
| H35 | 0.9021 | 1 |
| H36 | 0.9021 | 1 |
| H37 | 0.9021 | 1 |
| H38 | 0.9021 | 1 |
| H39 | 0.9021 | 1 |
| H40 | 0.8533 | 1 |
| H41 | 0.8533 | 1 |
| H42 | 0.8533 | 1 |
| H43 | 0.8533 | 1 |
| H44 | 0.8533 | 1 |
| H45 | 0.8533 | 1 |
| H46 | 1.8215 | 1 |
| H47 | 1.8215 | 1 |
| H48 | 1.8215 | 1 |
| H49 | 2.2349 | 1 |
| H50 | 2.2349 | 1 |
| H51 | 2.2349 | 1 |
| H52 | 8.1264 | 1 |
| H53 | 8.1264 | 1 |
| H54 | 1.0573 | 4 |
| H55 | 1.0862 | 4 |
| H56 | 1.1775 | 4 |
| H57 | 1.2352 | 4 |
| H58 | 1.2496 | 4 |
| H59 | 1.2544 | 4 |
| H60 | 1.3217 | 4 |
| H61 | 1.4274 | 4 |
| H62 | 1.0573 | 4 |
| H63 | 1.0573 | 4 |
| H64 | 1.0573 | 4 |
| H65 | 1.0573 | 4 |
| H66 | 1.0573 | 4 |
| H67 | 1.0573 | 4 |
| H68 | 1.0573 | 4 |
| H69 | 1.0573 | 4 |
| H70 | 1.9801 | 1 |
| H71 | 1.9801 | 1 |
| H72 | 7.7303 | 1 |
| H73 | 7.7303 | 1 |
| H74 | 5.0415 | 1 |
| H75 | 3.4075 | 1 |
| H76 | 3.4075 | 1 |
| H77 | 1.5572 | 1 |
| H78 | 1.389 | 1 |
| H79 | 1.389 | 1 |
NMR experiments
1: 1D 1H
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
2: 2D 1H-1H TOCSY
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
3: 1D 13C
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
4: 1D DEPT90
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
5: 1D DEPT135
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
6: 2D 1H-13C HSQC
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
7: 2D 1H-13C HSQC SW small
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
8: 2D 1H-13C HMBC
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
9: 2D 1H-1H COSY
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 50mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
