(+/-) Nicotine (C10H14N2)

View large 3D structure

BMRB entry bmse000105

Entry DOI: doi:10.13018/BMSE000105
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000105.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse000105.mol

All files for

bmse000105

Time Domain Data:

bmse000105.zip

View the GISSMO record for this entry.

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 DMX - 400MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C1C140.9151
C2C2127.6161
C4C3139.9771
C6C4152.9551
C8C5151.8141
C3C633.0774
C5C724.2194
C7C858.7791
C9C9132.2861
C10C1072.3881
H13H132.7441
H14H142.7441
H15H152.7441
H16H167.5961
H19H178.0491
H22H188.6341
H25H198.6611
H17H202.5854
H18H212.3354
H20H222.5854
H21H232.3354
H23H243.8022
H24H253.3112
H26H264.4171

NMR experiments

1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 1
Download time domain data: bmse000105_1.zip

2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 2
Download time domain data: bmse000105_2.zip

3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 3
Download time domain data: bmse000105_3.zip

4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 4
Download time domain data: bmse000105_4.zip

5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 5
Download time domain data: bmse000105_5.zip

6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 6
Download time domain data: bmse000105_6.zip