Arecoline Hydrobromide (C8H13NO2)

Arecoline Hydrobromide bmse001225 - Data

View large 3D structure

BMRB entry bmse001225

Entry DOI: doi:10.13018/BMSE001225
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001225.str

NMR-STAR

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Structure file (mol/sdf):

bmse001225.mol

All files for

bmse001225

Time Domain Data:

bmse001225.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Atom ID	Value	Ambiguity Code
C1	45.0001	1
C2	55.2442	1
C3	25.4246	1
C4	140.9082	1
C5	51.9612	1
C6	53.1032	1
C7	126.2047	1
C8	169.0524	1
H12	2.9496	1
H13	2.9496	1
H14	2.9496	1
H15	3.7945	1
H16	3.7945	1
H17	3.7945	1
H18	2.6871	1
H19	2.6871	1
H20	7.1991	1
H21	3.341	1
H22	3.341	1
H23	3.9224	1
H24	3.9224	1

NMR experiments

1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001225_1.zip

2: 2D 1H-1H TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY

Download time domain data: bmse001225_2.zip

3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001225_3.zip

4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001225_4.zip

5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001225_5.zip

6: 2D 1H-13C HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC

Download time domain data: bmse001225_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001225_7.zip

8: 2D 1H-13C HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC

Download time domain data: bmse001225_8.zip

9: 2D 1H-1H COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY

Download time domain data: bmse001225_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA

Download time domain data: bmse001225_10.zip