-ISIS-  05031710462D

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    0.8292   -5.3458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6375   -5.8167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4542   -5.3458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4542   -4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375   -3.9333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1083   -3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -3.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0500   -3.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667   -5.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375   -6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -5.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792   -5.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958   -5.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792   -4.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7083   -5.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5208   -5.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3375   -7.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1500   -6.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1500   -5.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3375   -5.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9667   -7.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  1  0  0  0
  3 12  1  6  0  0  0
  2 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <Catalog No.>
CFN92573

>  <Name>
3-O-Caffeoylquinic acid methyl ester

>  <CAS Number>
123483-19-2

>  <Purity>
98%

>  <Formula>
C17H20O9

>  <Mol Weight>
368.3

>  <Physical Description>
Powder

>  <Type of Compound>
Phenylpropanoids

>  <Solvent>
Pyridine, Methanol, Ethanol, etc.

>  <WebLink>
http://www.chemfaces.com/natural/3-O-Caffeoylquinic-acid-methyl-ester-CFN92573.html

$$$$