Atropine (C17H23NO3)

Atropine bmse000649 - Data

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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 ID	Author Nomenclature	Value	Ambiguity Code
C14	C5	64.850	4
C13	C6	64.737	4
C8	C7	25.870	4
C7	C8	25.611	4
C10	C9	37.036	4
C9	C10	36.877	4
C15	C11	68.242	1
C1	C12	41.176	1
C17	C13	175.799	1
C16	C14	56.265	1
C12	C15	137.868	1
C11	C16	64.839	1
C5	C17	131.869	1
C6	C18	130.962	1
C3	C19	130.888	1
C4	C20	131.869	1
C2	C21	130.962	1
H41	H22	3.826	4
H40	H23	3.710	4
H32	H24	2.126	4
H33	H25	1.965	4
H30	H26	1.562	4
H31	H27	2.126	4
H36	H28	2.339	4
H37	H29	2.126	4
H34	H30	1.965	4
H35	H31	2.339	4
H42	H32	5.061	1
H23	H33	2.692	1
H24	H34	2.692	1
H22	H35	2.692	1
H43	H36	3.968	4
H38	H37	4.194	4
H39	H38	3.968	4
H28	H39	7.408	4
H29	H40	7.408	4
H26	H42	7.408	4
H27	H43	7.408	4
H25	H44	7.408	4

NMR experiments

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

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

Spectrum for experiment #2: 2D [1H,1H]-TOCSY

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

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

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

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

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

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

Spectrum for experiment #7: 2D [1H,13C]-HMBC

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

Spectrum for experiment #8: 2D [1H,1H]-COSY

Download time domain data: bmse000649_8.zip