Gelcohol (C16H26O4)

Gelcohol bmse001289 - Data

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BMRB entry bmse001289

Entry DOI: doi:10.13018/BMSE001289
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001289.str

NMR-STAR

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Structure file (mol/sdf):

bmse001289.mol

All files for

bmse001289

Time Domain Data:

bmse001289.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

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

Atom IDValueAmbiguity Code
C118.01764
C225.74044
C313.94441
C456.51641
C5118.47971
C627.36031
C726.47851
C828.48871
C950.70611
C10134.9291
C1164.0531
C1261.23191
C1380.94311
C1447.01211
C1558.55881
C1659.84961
H211.6544
H221.6544
H231.6544
H241.74414
H251.74414
H261.74414
H271.22271
H281.22271
H291.22271
H303.49311
H313.49311
H323.49311
H335.20311
H342.16412
H352.36672
H361.77032
H372.00662
H380.98642
H392.20162
H402.53822
H412.94222
H424.3681
H432.59161
H443.62141
H451.93021

NMR experiments

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

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001289_1.zip

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

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001289_2.zip

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

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001289_3.zip

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

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001289_4.zip

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

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001289_5.zip

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

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001289_6.zip

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

Download time domain data: bmse001289_7.zip

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

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001289_8.zip

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

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001289_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 5mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA
Download time domain data: bmse001289_10.zip