Phenethylamine (C8H11N)

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BMRB entry bmse000377

Entry DOI: doi:10.13018/BMSE000377
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000377.str

NMR-STAR

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Structure file (mol/sdf):

bmse000377.mol

All files for

bmse000377

Time Domain Data:

bmse000377.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 IDAuthor NomenclatureValueAmbiguity Code
C6C235.4941
C8C3139.4151
C7C443.3051
C4C5131.6384
C5C6130.0734
C2C7131.8043
C3C8131.8043
C1C9131.6384
H15H103.0042
H16H113.0042
H17H123.2782
H18H133.2782
H13H147.3534
H14H157.3534
H11H167.4243
H12H177.4243
H10H187.3534

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: bmse000377_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: bmse000377_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: bmse000377_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: bmse000377_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: bmse000377_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: bmse000377_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: bmse000377_7.zip