Rutin Trihydrate (C27H36O19)

Rutin Trihydrate bmse001143 - Data

View large 3D structure

BMRB entry bmse001143

Entry DOI: doi:10.13018/BMSE001143
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse001143.str

NMR-STAR

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Structure file (mol/sdf):

bmse001143.mol

All files for

bmse001143

Time Domain Data:

bmse001143.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C1569.69814
C1873.80964
C2175.55564
C2376.11884
C2268.00854
C2670.09244
C2070.34584
C1771.61314
C27100.93324
C766.85911
C8100.49444
C117.5811
C25133.14961
C24156.48841
C19177.23541
C16103.83241
C9121.03151
C14156.28381
C13161.0884
C693.36974
C4116.00674
C2121.23184
C598.40354
C10163.92654
C12144.61574
C3115.06451
C11148.28044
H693.06344
H713.22684
H733.23124
H723.26214
H703.08554
H683.27754
H673.28864
H643.39674
H665.35684
H653.2934
H753.71454
H764.38754
H780.99741
H790.99741
H810.99741
H626.20164
H587.53794
H567.54924
H636.39244
H526.84831

NMR experiments

1: 1D 1H
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001143_1.zip

2: 2D 1H-1H TOCSY
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001143_2.zip

3: 1D 13C
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001143_3.zip

4: 1D DEPT90
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001143_4.zip

5: 1D DEPT135
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001143_5.zip

6: 2D 1H-13C HSQC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001143_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001143_7.zip

8: 2D 1H-13C HMBC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001143_8.zip

9: 2D 1H-1H COSY
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001143_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 100mM 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: bmse001143_10.zip