Neohesperidin (C28H34O15)

Neohesperidin bmse001308 - Data

View large 3D structure

BMRB entry bmse001308

Entry DOI: doi:10.13018/BMSE001308
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001308.str

NMR-STAR

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Structure file (mol/sdf):

bmse001308.mol

All files for

bmse001308

Time Domain Data:

bmse001308.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

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

Atom IDValueAmbiguity Code
C118.06681
C255.66251
C3111.96444
C4114.12594
C5114.20924
C695.15264
C796.26054
C842.16621
C960.40051
C1068.29931
C11130.881
C12164.85251
C13146.47661
C14162.61211
C15197.24511
C16147.9871
C1778.44081
C18162.93261
C1969.54434
C20103.33021
C2171.79361
C2270.38524
C2370.4444
C2476.03674
C2576.14824
C2676.89684
C27100.40111
C2897.36131
H441.16151
H451.16151
H461.16151
H473.77471
H483.77471
H493.77471
H506.88424
H516.92874
H526.9434
H536.08664
H546.1114
H552.73812
H563.28372
H573.43252
H583.65712
H593.70531
H605.5071
H613.15884
H623.20021
H633.42764
H643.30954
H653.44634
H663.40354
H673.66834
H685.10441
H695.14311

NMR experiments

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

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001308_1.zip

2: 2D 1H-1H TOCSY
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001308_2.zip

3: 1D 13C
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001308_3.zip

4: 1D DEPT90
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001308_4.zip

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

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001308_5.zip

6: 2D 1H-13C HSQC
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001308_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001308_7.zip

8: 2D 1H-13C HMBC
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001308_8.zip

9: 2D 1H-1H COSY
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001308_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 5mg 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: bmse001308_10.zip