Simvastatin (C25H38O5)

Simvastatin bmse001273 - Data

View large 3D structure

BMRB entry bmse001273

Entry DOI: doi:10.13018/BMSE001273
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001273.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse001273.mol

All files for

bmse001273

Time Domain Data:

bmse001273.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C19.16241
C222.79961
C313.62671
C424.49311
C524.44321
C632.49991
C7133.00641
C8128.24481
C923.69471
C1035.29051
C11129.16691
C1232.05571
C1332.41351
C1438.53471
C1526.7151
C1630.09971
C17131.49591
C1875.85661
C1961.24991
C2036.19691
C2167.59571
C22170.20861
C2336.54121
C24176.60771
C2542.40911
H310.7671
H320.7671
H330.7671
H341.02211
H351.02211
H361.02211
H370.84081
H380.84081
H390.84081
H401.05671
H411.05671
H421.05671
H431.05671
H441.05671
H451.05671
H461.48081
H471.48081
H485.7821
H495.96471
H501.29991
H511.29991
H521.63434
H531.76594
H545.50381
H551.82084
H561.97164
H571.26964
H581.70294
H592.38094
H602.6264
H612.39691
H622.36051
H634.471
H644.10211
H651.58871
H665.20931
H672.29941

NMR experiments

1: 1D 1H
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001273_1.zip

2: 2D 1H-1H TOCSY
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001273_2.zip

3: 1D 13C
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001273_3.zip

4: 1D DEPT90
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001273_4.zip

5: 1D DEPT135
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001273_5.zip

6: 2D 1H-13C HSQC
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001273_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001273_7.zip

8: 2D 1H-13C HMBC
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001273_8.zip

9: 2D 1H-1H COSY
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001273_9.zip

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

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA
Download time domain data: bmse001273_10.zip