Atorvastatin (C33H35FN2O5)

Atorvastatin bmse001306 - Data

View large 3D structure

BMRB entry bmse001306

Entry DOI: doi:10.13018/BMSE001306
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001306.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse001306.mol

All files for

bmse001306

Time Domain Data:

bmse001306.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C122.87411
C222.8481
C3129.64834
C4130.94514
C5134.74724
C6134.81284
C7116.29154
C8116.29154
C9116.29154
C10116.29154
C11116.46424
C12121.50374
C13125.18424
C14126.90144
C15128.9124
C16129.58794
C1740.53091
C1842.21131
C1944.04291
C2044.96581
C2127.65171
C22118.15074
C23123.32674
C24130.27424
C25136.3534
C2669.0091
C2768.95211
C28181.98761
C29138.98794
C30139.85774
C31162.84364
C32164.80444
C33169.57444
H421.47621
H431.47621
H441.47621
H451.47621
H461.47621
H471.47621
H487.01644
H497.02944
H507.05274
H517.08134
H527.11764
H537.20314
H547.22394
H557.28614
H567.01644
H577.01644
H587.01644
H597.01644
H607.01644
H617.01644
H621.6751
H631.6751
H643.89972
H654.06042
H661.37942
H671.52462
H682.22472
H692.30762
H703.34941
H713.64161
H723.99651

NMR experiments

1: 1D 1H
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001306_1.zip

2: 2D 1H-1H TOCSY
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001306_2.zip

3: 1D 13C
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001306_3.zip

4: 1D DEPT90
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001306_4.zip

5: 1D DEPT135
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001306_5.zip

6: 2D 1H-13C HSQC
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001306_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001306_7.zip

8: 2D 1H-13C HMBC
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001306_8.zip

9: 2D 1H-1H COSY
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001306_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA
Download time domain data: bmse001306_10.zip