4-Hydroxyphenylacetonitrile (C8H7NO)

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BMRB entry bmse000441

Entry DOI: doi:10.13018/BMSE000441
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000441.str

NMR-STAR

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Structure file (mol/sdf):

bmse000441.mol

All files for

bmse000441

Time Domain Data:

bmse000441.zip

View the GISSMO record for this entry.

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C7C3125.0341
C1C4132.3223
C2C5132.3223
C5C624.6171
C3C7118.633
C4C8118.633
C8C9157.9141
C6C10123.1461
H11H117.2633
H12H127.2633
H15H133.8181
H16H143.8181
H13H156.9043
H14H166.9043

NMR experiments

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

Array spectrum for 1
Download time domain data: bmse000441_1.zip

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

Array spectrum for 2
Download time domain data: bmse000441_2.zip

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

Array spectrum for 3
Download time domain data: bmse000441_3.zip

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

Array spectrum for 4
Download time domain data: bmse000441_4.zip

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

Array spectrum for 5
Download time domain data: bmse000441_5.zip

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

Array spectrum for 6
Download time domain data: bmse000441_6.zip

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

Array spectrum for 7
Download time domain data: bmse000441_7.zip