Atropine (C17H23NO3)

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BMRB entry bmse000649

Entry DOI: doi:10.13018/BMSE000649
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu

NMR-STAR file:

bmse000649.str

NMR-STAR

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Structure file (mol/sdf):

bmse000649.mol

All files for

bmse000649

Time Domain Data:

bmse000649.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 DMX - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C14C564.8504
C13C664.7374
C8C725.8704
C7C825.6114
C10C937.0364
C9C1036.8774
C15C1168.2421
C1C1241.1761
C17C13175.7991
C16C1456.2651
C12C15137.8681
C11C1664.8391
C5C17131.8691
C6C18130.9621
C3C19130.8881
C4C20131.8691
C2C21130.9621
H41H223.8264
H40H233.7104
H32H242.1264
H33H251.9654
H30H261.5624
H31H272.1264
H36H282.3394
H37H292.1264
H34H301.9654
H35H312.3394
H42H325.0611
H23H332.6921
H24H342.6921
H22H352.6921
H43H363.9684
H38H374.1944
H39H383.9684
H28H397.4084
H29H407.4084
H26H427.4084
H27H437.4084
H25H447.4084

NMR experiments

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

Array spectrum for 1
Download time domain data: bmse000649_1.zip

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

Array spectrum for 2
Download time domain data: bmse000649_2.zip

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

Array spectrum for 3
Download time domain data: bmse000649_3.zip

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

Array spectrum for 4
Download time domain data: bmse000649_4.zip

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

Array spectrum for 5
Download time domain data: bmse000649_5.zip

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

Array spectrum for 6
Download time domain data: bmse000649_6.zip

7: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 7
Download time domain data: bmse000649_7.zip

8: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 8
Download time domain data: bmse000649_8.zip