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Table 5 A lexicographically ordered section of NMRShiftDB's table of HOSE codes and assiciated shifts to illustrate the connection between similar HOSE codes and similar NMR shifts.

From: Building blocks for automated elucidation of metabolites: Machine learning methods for NMR prediction

Hose Code

Shift

H-1;C(*C*C/*CC,*CO/*CO,CCC,*&C,H)H*&,H,HHH,HHH,HHH,CCC/,HHH,HHH,HHH/

6.89

H-1;C(*C*C/*CC,*CO/*CO,H=C,*&C,C)H*&,C,CC,H=C,HHC/,HHC,*C*C,%N,CC,HHC/

7.88

H-1;C(*C*C/*CC,*CO/*CO,H=C,*&C,C)H*&,C,CC,H=C,HHC/,HHC,*C*C,%N,HC,HHC/

7.88

H-1;C(*C*C/*CC,*CO/*CO,H=C,*&C,C)H*&,C,HC,CCC,HHC/,HHC,*C*C,HHH,HHH,HHH,HHC/

7.19

H-1;C(*C*C/*CC,*CO/*CO,H=C,*&C,C)H*&,C,HC,H=C,=OC/,=OC,*C*N,HC,,HHH/

7.18

H-1;C(*C*C/*CC,*CO/*CO,H=C,*&C,C)H*&,C,HC,H=C,HHC/,HHC,*C*C,CC,HHC/

7.14

H-1;C(*C*C/*CC,*CO/*CO,H=C,*&C,C)H*&,C,HC,H=C,HHC/,HHC,*C*C,HC,HCC/

7.14

H-1;C(*C*C/*CC,*CO/*CO,H=C,*&C,C)H*&,C,HC,H=C,HHC/,HHC,*C*C,HC,HHC/

7.13

H-1;C(*C*C/*CC,*CO/*CO,H=C,*&C,C)H*&,C,HC,H=C,HHC/,HHC,*N*N,HC,HHC/

7.13

H-1;C(*C*C/*CC,*CO/*CO,H=C,*&C,C)H*&,C,HC,H=C,HHC/,HHC,=OO,HC,HHC/

6.99

H-1;C(*C*C/*CC,*CO/*CO,H=C,*&C,C)H*&,C,HC,H=C,HHH/,HHH,*C*C,HC/

7.10

H-1;C(*C*C/*CC,*CO/*CO,H=C,*&C,C)H*&,C,HC,H=O,HHC/,HHC,*C*C,,HCC/

7.20

H-1;C(*C*C/*CC,*CO/*CO,H=C,*&C,C)H*&,C,HC,H=O,HHC/,HHC,*C*C,,HHC/

7.16

H-1;C(*C*C/*CC,*CO/*CO,H=C,*&C,C)H*&,C,HC,H=O,HHC/,HHC,=OC,,HHC/

7.35

H-1;C(*C*C/*CC,*CO/*CO,H=C,*&C,C)H*&,C,HC,HHH,HHC/,HHC,*C*C,HCC/

7.19

H-1;C(*C*C/*CC,*CO/*CO,H=C,*&Y,C)H*&,C,HC,,HHC/,HHC,*C*C,HHC/

6.89

H-1;C(*C*C/*CC,*CO/*CO,H=C,H*&,C)H*&,C,CC,HHC/,HHC,*C*C,%N,HHC/

7.10

H-1;C(*C*C/*CC,*CO/*CO,H=C,H*&,C)H*&,C,CC,HHH/,HHH,*C*C,%N/

7.20

H-1;C(*C*C/*CC,*CO/*CO,H=C,H*&,C)H*&,C,HC,HHC/,HHC,*C*C,HHC/

7.13