Phenylacetylglycine (C10H11NO3)

Phenylacetylglycine bmse000636 - Data bmse000658 - Data

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BMRB entry bmse000658

Entry DOI: doi:10.13018/BMSE000658
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu

NMR-STAR file:

bmse000658.str

NMR-STAR

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Structure file (mol/sdf):

bmse000658.mol

All files for

bmse000658

Time Domain Data:

bmse000658.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 - 500MHz

Atom ID	Author Nomenclature	Value	Ambiguity Code
N11	N4	132.013	4
C6	C5	44.928	1
C8	C6	137.62	1
C9	C7	177.253	1
C4	C8	131.632	4
C5	C9	130.020	4
C7	C10	46.137	1
C2	C11	132.013	4
C3	C12	131.632	4
C1	C13	130.020	4
C10	C14	179.398	1
H20	H15	3.657	1
H21	H16	3.657	1
H18	H17	7.405	4
H19	H18	7.346	4
H22	H20	3.734	1
H23	H21	3.734	1
H16	H22	7.405	4
H17	H23	7.346	4
H15	H24	7.405	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: bmse000658_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: bmse000658_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: bmse000658_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: bmse000658_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: bmse000658_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: bmse000658_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: bmse000658_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: bmse000658_8.zip