##TITLE=  aspirin,  2-(acetyloxy) benzoic acid
##JCAMP-DX= 4.24
##DATA TYPE= LINK
##BLOCKS= 4
##ORIGIN= Dept of Chemistry, UWI, Mona, JAMAICA
##OWNER= public domain
##TITLE= aspirin in DMSO,  2-(acetyloxy) benzoic acid
##JCAMP-DX= 5.01  $$ exported from JSpecView
##DATA TYPE= NMR SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=1
##ORIGIN= rbadger  PROTON-UWSP
##OWNER= public domain
##LONGDATE= 2012/03/18 18:56:22.0774 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= Bruker BioSpin GmbH 400 MHz
##$MODELS=
<Models>
<ModelData id="aspirin" type="MOL">
aspirin (2-(acetoxyl)benzoic acid)
RLACD/Labs0520021140  
http://wwwchem.uwimona.edu.jm/spectra
 21 21  0  0  0  0  0  0  0  0  0 V2000
   -0.8665    0.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581    3.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298    2.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412   -2.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836   -1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -1.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313    0.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988   -1.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    0.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    3.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    4.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482    2.5645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -1.6380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5898   -2.5187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -1.0204   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -1.0204    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  1  6  4  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2  3  4  0  0  0  0
  3 14  1  0  0  0  0
  3  4  4  0  0  0  0
  4 15  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  4  0  0  0  0
  7 11  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 21  1  0  0  0  0
  9 20  1  0  0  0  0
  9 19  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="HNMR" xUnitsExpected="ppm"  >
<PeakData  id="1" title="methyl group ~2.23" peakShape="singlet" model="aspirin" atoms="19,20,21"  xMax="2.36" xMin="2.1"    />
<PeakData  id="2" title="OH ~13.10" peakShape="multiplet" model="aspirin" atoms="18"  xMax="13.30" xMin="12.95"    />
<PeakData  id="3" title="H14 ~7.18" peakShape="multiplet" model="aspirin" atoms="14"  xMax="7.25" xMin="7.07"    />
<PeakData  id="4" title="H16 ~7.36" peakShape="multiplet" model="aspirin" atoms="16"  xMax="7.45" xMin="7.28"    />
<PeakData  id="5" title="H15 ~7.62" peakShape="multiplet" model="aspirin" atoms="15"  xMax="7.70" xMin="7.54"    />
<PeakData  id="6" title="H17 ~7.93" peakShape="multiplet" model="aspirin" atoms="17"  xMax="8.01" xMin="7.85"    />
</Peaks>
##SOLVENT NAME= DMSO-D6
##.OBSERVE FREQUENCY= 400.132470966543
##.OBSERVE NUCLEUS= ^1H
##XUNITS= HZ
##YUNITS= ARBITRARY UNITS
##XFACTOR= 1
##YFACTOR= 9.579479E-03
##FIRSTX= 5.601995E+03
##FIRSTY= 0
##LASTX= -4.000910E+02
##NPOINTS= 23916
##MINY= -1.496560
##MAXY= 9.577982E+03
##XYDATA= (X++(Y..Y))
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##END= $$ end of H NMR
##TITLE= aspirin (CDCl3)
##JCAMP-DX= 5.01
##DATA TYPE= NMR SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=2
##ORIGIN=  $$ derived from http://chemserv.centre.edu/nmr/Gregor_pureaspirin-2_jdf.jdx
##OWNER= public domain
##LONGDATE= 2012/03/24 09:28:34.0896 -0500 $$ export date from JSpecView
##.ACQUISITION TIME= 3.634
##.ZERO FILL= 0
##$.SHIFT REFERENCE= INTERNAL,  ,1, -2.5001
##.ACQUISITION MODE= SIMULTANEOUS
##SPECTROMETER/DATA SYSTEM= Jeol DELTA_NMR
##SOLVENT NAME= CDCl3/MeOD
##.OBSERVE FREQUENCY= 300.53
##.OBSERVE NUCLEUS= ^1H
##XUNITS= HZ
##YUNITS= ARBITRARY UNITS
##XFACTOR= 1
##YFACTOR= 8.245260E-02
##FIRSTX= 3.752253E+03
##FIRSTY= -2.181696E+02
##LASTX= -2.161085E+02
##NPOINTS= 14423
##MINY= -3.182670E+02
##MAXY= 8.213433E+04
##XYDATA= (X++(Y..Y))
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-216.1085032727b459  $$checkpoint
##END=  $$end of H NMR
##TITLE= aspirin (Acetone-D6)
##JCAMP-DX= 5.01
##DATA TYPE= NMR SPECTRUM
##DATA CLASS= XYDATA
##BLOCK ID=3
##ORIGIN= rbadger-aspirin-Acetone PROTON-UWSP
##OWNER= public domain
##LONGDATE= 2012/03/24 19:42:13.0970 -0500 $$ export date from JSpecView
##.ACQUISITION TIME= 3.985
##.ZERO FILL= 0
##$.SHIFT REFERENCE= INTERNAL,  ,1, -4.1286
##.ACQUISITION MODE= SIMULTANEOUS
##SPECTROMETER/DATA SYSTEM= Bruker BioSpin GmbH 400 MHz
##SOLVENT NAME= ACETONE-D6
##.OBSERVE FREQUENCY= 400.132
##.OBSERVE NUCLEUS= ^1H
##XUNITS= HZ
##YUNITS= ARBITRARY UNITS
##XFACTOR= 1
##YFACTOR= 0.1012375
##FIRSTX= 5.801907E+03
##FIRSTY= 0
##LASTX= -1.999418E+02
##NPOINTS= 23915
##MINY= -6.326948
##MAXY= 1.012312E+05
##XYDATA= (X++(Y..Y))
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-199.9417537646@  $$checkpoint
##END= $$ end of H NMR (acetone)
##TITLE= Aspirin, 2-(acetyloxy) benzoic acid  $$ Begin of the data block
##JCAMP-DX=5.00 $$
##DATA TYPE=NMR SPECTRUM
##DATA CLASS=XYDATA
##BLOCK ID=4
##ORIGIN=rbadger-aspirin-DMSO-d6
##OWNER=public domain
##LONGDATE= 2012/03/23 16:22:37.0937 -0500 $$ export date from JSpecView
##SPECTROMETER/DATA SYSTEM= BRUKER AVANCE 400 MHz
##SOLVENT NAME=DMSO-D6
##$MODELS=
<Models>
<ModelData id="aspirin" type="MOL">
aspirin (2-(acetoxyl)benzoic acid)
RLACD/Labs0520021140
http://wwwchem.uwimona.edu.jm/spectra
 21 21  0  0  0  0  0  0  0  0  0 V2000
   -0.8665    0.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581    3.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298    2.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412   -2.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836   -1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -1.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313    0.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988   -1.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    0.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    3.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    4.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482    2.5645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -1.6380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5898   -2.5187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -1.0204   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -1.0204    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  1  6  4  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2  3  4  0  0  0  0
  3 14  1  0  0  0  0
  3  4  4  0  0  0  0
  4 15  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  4  0  0  0  0
  7 11  4  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 21  1  0  0  0  0
  9 20  1  0  0  0  0
  9 19  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
</ModelData>
</Models>
##$PEAKS=
<Peaks type="13CNMR" xUnitsExpected="ppm"  >
<PeakData id="1" title="C9  ~21" peakShape="singlet" model="aspirin" atoms="9"  xMax="23" xMin="19"    />
<PeakData id="2" title="C1 ~123.7" peakShape="singlet" model="aspirin" atoms="1"  xMax="123.8" xMin="123"    />
<PeakData id="3" title="C3 ~123.9" peakShape="singlet" model="aspirin" atoms="3"  xMax="124.5" xMin="123.85"    />
<PeakData id="4" title="C5 ~126" peakShape="singlet" model="aspirin" atoms="5"  xMax="127" xMin="125.1"    />
<PeakData id="5" title="C6 ~131.3" peakShape="singlet" model="aspirin" atoms="6"  xMax="132.1" xMin="130.5"    />
<PeakData id="6" title="C4 ~133.7" peakShape="singlet" model="aspirin" atoms="4"  xMax="134.5" xMin="133.0"    />
<PeakData id="7" title="C2 ~150.1" peakShape="singlet" model="aspirin" atoms="2"  xMax="151" xMin="149"    />
<PeakData id="8" title="C8 ~165.5" peakShape="singlet" model="aspirin" atoms="8"  xMax="166.5" xMin="164.5"    />
<PeakData id="9" title="C7 ~169.1" peakShape="singlet" model="aspirin" atoms="7"  xMax="170" xMin="168.2"    />
</Peaks>
##.OBSERVE FREQUENCY=100.6228298
##.ACQUISITION TIME=1.363
##.ZERO FILL=0
##.OBSERVE NUCLEUS=^13C
##.ACQUISITION MODE=SIMULTANEOUS
##XUNITS=HZ
##YUNITS=ARBITRARY UNITS
##XFACTOR=1.0000000000
##YFACTOR=0.2522991896
##FIRSTX=20627.05078125
##LASTX=-502.61523438
##FIRSTY=-122.36510468
##DELTAX=-0.73364347
##NPOINTS=28802
##XYDATA=(X++(Y..Y))
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-505.5C4 $$ checkpoint
##END= $$ end of C NMR
##END= $$ end of file