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1H-NMR$B%9%Z%/%H%k%G!<%?%Y!<%9IJ

$BA}0f(B $B=(9T(B

Return

1 $B=o8@(B

$BM-5!2=9gJ*$N9=B$2r@O$N$?$a$N%9%Z%/%H%k%G!<%?%Y!<%9$,1H-NMR$B%9%Z%/%H%k$K4X$9$k%G!<%?%Y!<%9$O!"=i4|$N:"$O!"(BSadtler[1]$B$N%O!<%I%3%T!<$K$h$k%7%j!<%:$,M-L>$G$"$C$?$,!"8=:_$G$O%9%Z%/%H%k$r07$&%=%U%H$N?JE8$H6&$K!"EE;R%U%!%$%k$,2], SDBS[3], Fluka[4] $B$J$I$,$"$k$,!"(BMS, IR, 13C-NMR$B%9%Z%/%H%k$KHf3S$7$F$=$N?t$O>/$J$$!#(B $B$^$?%$%s%?!<%M%C%H(B[5]$B$G$NDs6!$b9T$o$l$F$$$k$,!"BgNL$K1H-NMR$B%9%Z%/%H%k$N%G!<%?$rEE;R%U%!%$%k$H$7$F%M%C%H%o!<%/7PM3$G $B%G!<%?%Y!<%9$r8zN($h$/MxMQ$9$k$?$a$K$O!"@53N$J5"B0>pJs$,=EMW$G$"$k!#(BBremser$B$i(B[6]$B$O!"%9%Z%/%H%k$NIJ13C-NMR$B%9%Z%/%H%k%G!<%?$K$D$$$F$NIJ5-%_%9Ey$NITE,@Z$J%G!<%?$,$"$j!"%G!<%?$NIJ1H-NMR$B%9%Z%/%H%k%G!<%?%Y!<%9<+?H$NIJ2A$9$k%7%9%F%`$O$$$^$@8xI=$5$l$F$$$J$$!#Cxe$,4|BT$G$-$k!#$=$3$GCxSpectral Quality Control system)$B$r3+H/$7$?!#$3$N%7%9%F%`$K$h$j4{B8$N%G!<%?%Y!<%9$N8!Dj$H$H$b$K!"?75,$K%G!<%?%Y!<%9$KEPO?$7$h$&$H$9$k%G!<%?$N8!Dj$b2DG=$H$7$?!#(B

2 1H-NMR$B%9%Z%/%H%kIJ

2. 1 $B%7%9%F%`9=@.(B

SpecQC$B$O!"(BFigure 1$B$K<($9$h$&$K!"CN<1%Y!<%9$HI>2A%b%8%e!<%k$+$i9=@.$5$l$F$$$k!#I>2A%b%8%e!<%k$O$5$i$K!"ItJ,9=B$$N@8@.!"%9%Z%/%H%kM=B,!"$*$h$S8!Dj$N3F%5%V%b%8%e!<%k$h$j@.$k!#K\%7%9%F%`$O!"%3%s%T%e!<%?K\BN$O(BSGI $B!J%7%j%3%s%0%i%U%#%C%/%9!JJF!K!K$N(BIndy, O2$B7?$r!"(BOS$B$H$7$F(BIRIX 6.5$B$rMQ$$!"%W%m%0%i%`8@8l$O(BANSI-C$B$H0lIt%b%8%e!<%k$O(BFORTRAN$B$G3+H/$7$?!#%7%9%F%`$K$OBgMFNL%G!<%?%Y!<%9$NF~NO$,2DG=$G$"$j!"%P%C%A=hM}$G%G!<%?$N8!Dj$r$*$3$J$&$3$H$,$G$-$k!#(B


Figure 1. Configuration of SpecQC.

2. 2 $B%G!<%?%Y!<%9(B

$BCx1H-NMR$B%9%Z%/%H%k%G!<%?%Y!<%9$rJ]M-$7$F$$$k!#$3$l$i$O!"B,Dj%G!<%?$^$?$OJ88%%G!<%?$r<}=8$7$?$b$N$G!"0lIt$N%G!<%?%Y!<%9$K$"$k$h$&$J!"M=B,%G!<%?$r4^M-$7$?$b$N$G$O$J$/!"7]$B$r:NMQ$7$F$*$j!"=q;o;v9`$H$H$b$K!"9=B$>pJs$H$7$F$N7k9g9TNs$H(BNMR$B%9%Z%/%H%k$N5"B0>pJs$H$7$F$N2=3X%7%U%HCM$rJ;$;J]M-$7$F$$$k!#K\%7%9%F%`$G$O9=B$>pJs$NFb!"K'9aB27k9g$O%3!<%I!V(B4$B!W$HDj5A$7$F$$$k!#$3$l$O!"!V(BAROMATIC$B!W%b%8%e!<%k(B[8]$B$rMQ$$$F!"7k9g9TNs$+$i<+F0E*$KK'9aB27k9g$rG'<1$7!"$=$NFb(B6$B0w4D$r4pK\$H$7$?K'9aB2$K$D$$$F!"7k9g%3!<%I!V(B4$B!W$r3d$jEv$F$F$$$k!#%G!<%?%Y!<%9$K$OA4$F$N2=3X%7%U%H$r5"B0$7!"%G!<%?$H$7$F4^M-$7$F$$$k!#$?$@$7!"%X%F%m86;R!J?eAG!"C:AG0J30$N86;R$G;@AG!"CbAG$J$I!K$K7k9g$7$??eAG$K$D$$$F$O!"$=$N%7%0%J%k$,4QB,$G$-$J$$$H$-$bM-$j!"0lIt5"B0%G!<%?$NL5$$$b$N$b$"$k!#(B


Figure 2. Example of NMfile format illustrated using compound 1.

Figure 2$B$K(B1-Furan-2-ylpropan-1-one (1) $B$rNc$H$7$FMQ$$!"%G!<%?%Y!<%9(B(NMfile)$B$NFbMF$r<($9!#9=B$>pJs$O(BMolfile[9] $B7A<0$r:NMQ$7!"$=$l$K(BShift block$B$H$7$F5"B0>pJs$NM-$k2=3X%7%U%HCM$H6&LD<~GH?t!"B,DjMOG^$J$I$NIU2C>pJs$rDI2C$7$?$b$N$G$"$k!#(B

2. 3 $BCN<1%Y!<%9(B

$B%G!<%?%Y!<%9$N3F9=B$>pJs$+$i!"ItJ,9=B$$NI=5-$G$"$k(BHYPER$B%3!<%I(B[7]$B$r!"(BHYPERGEN [7]$B$rMQ$$$FAO=P$9$k!#(BHYPER$B%3!<%I$O!"CmL\86;R!J%U%)!<%+%986;R!K$H!"$=$l$rCf?4$H$9$k<~JU$NItJ,9=B$$N4D6-$r$H$b$KI=5-$7$F$*$j!":GBgO;7k9g@h$NIt0L!JBhO;%9%U%#%"!K$N>pJs$^$GM-$7$F$$$k!#(BHYPER$B%3!<%I$G$O!"FC$KC:AG$K7k9g$9$k?eAG$N?t$,L@3N$KH=L@$G$-$k%3!<%IBN7O$r:NMQ$7$F$$$k!#$=$NNc$r(BFigure 3$B$K<($9!#(B


Figure 3. Example of HYPER code with up to the sixth sphere.
HYPER code 4:CH3-, 3:CH2<, 2:-CH<, 1:>C<, 1$:>C=O

$BCN<1%Y!<%9$O!"$=$NItJ,9=B$$HBP1~$9$k2=3X%7%U%HCM$H$NAj4XI=$H$7$F:n@.$9$k$,!"BhO;%9%U%#%"$+$iBh0l%9%U%#%"$^$G$N$=$l$>$l$K$D$$$F:n@.$9$k!#Bh0l%9%U%#%"$K$O!"%G!<%?%Y!<%9$NCf$KB8:_$7$J$$0lIt$NItJ,9=B$$N2=3X%7%U%HCM$N7P83CM$rDIJd$7$F$"$k!#$^$?3FAj4XI=$O!"MOG^2A$9$k%9%Z%/%H%k$NB,Dj>r7o$K1~$8$F!"E,@Z$J%G!<%?$r;HMQ$9$k!#Aj4XI=$K$O3F2=9gJ*$+$iF@$i$l$?F1$8ItJ,9=B$$N%G!<%?$rE}7W=hM}$7!"$=$N%U%)!<%+%986;R$KBP1~$7$?2=3X%7%U%H$NJ?6QCM!"I8=`JP:9$J$I$rM-$7$F$$$k!#$=$N0lNc$r(BTable 1$B$K<($9!#$3$l$i$NCN<1%Y!<%9$r!"(B1H-NMR, H-H COSY$B%9%Z%/%H%k$rM=B,$9$k%7%9%F%`(B"SimCOSY"[10] $B$J$I$KMQ$$$F$$$k!#(B

Table 1. Example of knowledge base (4 sphere)
ID No.Avea)Cntb)HYPER code
30190672.07064;1$(O/2/63/
3019068 2.05524;1$(O/2/64/
30190692.16374;1$(O/3/1$/
30190702.074304;1$(O/3/1/
30190712.075144;1$(O/3/2/
30190722.064644;1$(O/3/3/
30190732.03934;1$(O/3/4/
30190742.067114;1$(O/3/6/
30190752.02034;1$(O/4//
a) Average shift (ppm). b) Count.

2. 4 $BI>2A%b%8%e!<%k(B

SpecQC$B$N%7%9%F%`%U%m!<$r(BFigure 4$B$K<($9!#J#?t%G!<%?$NIJpJs$rCj=P$9$k!#


Figure 4. System flow of SpecQC.

$B$3$N(BHYPER$B%3!<%I$rMQ$$$F!"$"$i$+$8$a9=C[$7$?CN<1%Y!<%9$r;2>H$7!"(B1H-NMR$B%9%Z%/%H%k$N2=3X%7%U%HCM$rM=B,CM$H$7$FF@$k!#$3$l$i$NM=B,$5$l$?2=3X%7%U%HCM$H!"Cj=P$5$l$?2=9gJ*$N%G!<%?%Y!<%9Cf$N(B1H-NMR$B%9%Z%/%H%k>pJs$N3:Ev$9$k2=3X%7%U%HCM$H$+$iI>2AE@(B(SCORE)$B$r;;=P$9$k!#$=$NI>2AE@$+$i%G!<%?$NIJ2A$9$k!#$3$l$i$r%G!<%?%Y!<%9Cf$NA4$F$N%G!<%?$K$D$$$F\:Y$K8!F$$7!"$=$NIJe$5$;$k$3$H$,2DG=$H$J$k!#0J2<$K>\:Y$r<($9!#(B

2. 4. 1 $BItJ,9=B$@8@.%5%V%b%8%e!<%k(B

$B9=B$>pJs!J7k9g9TNs!K$h$jItJ,9=B$@8@.%5%V%b%8%e!<%k$N(BHYPERGEN$B$rMQ$$$F!"?eAG$N7k9g$9$k=E86;R!J%U%)!<%+%986;R!K$N(BHYPER$B%3!<%I$r@8@.$9$k!#K\%7%9%F%`$G$O!"(BHYPERGEN$B$K$*$$$F@8@.$9$k(BHYPER$B%3!<%I$N%9%U%#%"?t$r(B2$B!A(B6$B$N%9%U%#%"$G;XDj2DG=$G$"$k$,!"K\8!Dj$G$OBh(B4$B%9%U%#%"$^$G$N4D6-$N(BHYPER$B%3!<%I$r@8@.$7$F$$$k!#(BHYPER$B%3!<%IBN7O$G$O%a%A%l%s4p$N?eAG$G2=3X%7%U%H$,0[$J$k%8%'%_%J%k%W%m%H%s$*$h$SKvC<%S%K%k4p$N?eAG$N6hJL$O2DG=$G$"$k$,!"$=$NB>$NN)BN2=3X>pJs$O1$B$rMQ$$$?(BHYPER$B%3!<%I$NNc$r(BTable 2$B$K<($9!#(B

Table 2. Example of HYPER codes for compound 1
No. of atomsHYPER code (4 sphere) a)
11;=21$O(6,3,6/=&,4,=&//
2O;16(=21$,=2/&,3,&/4/
31;=O13(,=2O,4/6,6,/=&,=&/
42;=16(1$O,=2/3,&,&/4/
52;=2O(6,1/=&,=&1$/3/
62;=26(O,=1/&,1$&/3/
7O;=1(13/=2O,4/6,6,/
83;1$4(1,/=2O/6,6/
94;3(1$/1/=2O/
a) 4: CH3-, 3: CH2<, 2: -CH<, 1: >C<, 6: -CH=,
1$: >C=O, &: ring closure code.

2. 4. 2 $B%9%Z%/%H%kM=B,%5%V%b%8%e!<%k(B

$B@8@.$5$l$?3FItJ,9=B$%3!<%I$rMQ$$$F!"CN<1%Y!<%9$r;2>H$7!"3:Ev$9$k%G!<%?$h$jM=B,CM$rF@$k!#?75,2=9gJ*$NEPO?;~$N>l9g$K!"Bh;M%9%U%#%"$^$G$NF1$8ItJ,9=B$$,EPO?$5$l$F$*$i$:!"%R%C%H$7$J$$;~$O!"%9%U%#%"?t$rCJ3,E*$K2<$2$F!J:G>.Bh0l%9%U%#%"$^$G!KM=B,$r9T$&!#$J$*!"%X%F%m86;R!J(BN,O$B$J$I!K$K7k9g$7$??eAG$N2=3X%7%U%H$O!"$=$NB,Dj>r7o$J$I$K$h$j4QB,$G$-$J$$$+!"$^$?$O2=3X%7%U%HCM$,JQF0$9$k$3$H$,$"$j!"%G!<%?%Y!<%9$NCf$K$O!"$=$N%G!<%?$r;}$?$J$$$b$N$,$"$k!#$7$+$7!"%G!<%?%Y!<%9Cf$K$=$NCM$,EPO?$5$l$F$$$k>l9g$O;29MCM$H$7$FM=B,$9$k!#(B3-Methylbutyric acid propyl ester (2)$B$N9=B$$KBP$9$k(B1H-NMR$B%9%Z%/%H%k$NM=B,Nc$r(BTable 3$B$K<($9!#(B


Table 3. Predicted 1H-NMR chemical shifts of compound 2
No. of atom Calca)Devb)CNTc)Spd)Obse)SCOREHYPER CODE
90.9760.044304.00.954;2(34/1$,/O/
100.9760.044304.00.954;2(34/1$,/O/
10.9820.079524.00.964;3(3/O/1$/
21.6410.052174.01.653;34(O,/1$/3/
82.0590.16674.02.112;344(1$,,/O/3/
62.1750.01034.02.193;1$2(O,44/3,,/3/
34.0530.073174.04.033;3O(4,1$/,3/2/
0.025
a): Predicted chemical shifts (ppm). b): Deviation. c): Count. d):Hit sphere. e): Input data

2. 4. 3 $B8!Dj%5%V%b%8%e!<%k(B

$B8!Dj%5%V%b%8%e!<%k$G$O!"<0(B (1) $B$K$h$j(BSCORE$B$r;;=P$9$k!#(BSCORE$B$O3F9=B$C10L$N2=3X%7%U%HCM$NBEEv@-$rI>2A$9$k$b$N$H$7$FDj5A$5$l!"%G!<%?%Y!<%9$N3F9=B$$KBP$9$k2=3X%7%U%HCM$H!"$=$l$H$NBP1~$N$"$kM=B,$5$l$?2=3X%7%U%HCM!JCN<1%Y!<%9$NJ?6QCM!K$H$N4V$G!"
n : Number of peaks.
PCS: Predicted 1H-NMR chemical shift.
ICS: Input 1H-NMR chemical shift.
i : 1$B!A(Bn.

$B%X%F%m86;R$K7k9g$9$k?eAG$N2=3X%7%U%HCM$O!"(B2.4.2$B$K=R$Y$?M}M3$K$h$j!"I>2ABP>]$+$i$O=|$/!#(B SCORE$B$O!"?tCM$,>.$5$$$[$I!"%G!<%?%Y!<%9$N%G!<%?$HM=B,%G!<%?$NN`;wEY$,9b$$!#$3$N(BSCORE$B$K$h$j!"3F2=9gJ*$N%9%Z%/%H%k%G!<%?$NIJTable 4$B$N;0pJs$K$D$$$F$O%G!<%?%Y!<%9!"CN<1%Y!<%9$KJ]M-$7$F$$$J$$$?$a!"$=$N:9$NM=B,$O$G$-$J$$!#$=$NF3F~$K$D$$$F$O:#8e$N2]Bj$G$"$k!#(BSCORE$B$O3F%T!<%/$NJP:9$,J?6Q2=$5$l!"%(%i!<8!=PG=NO$,Dc2<$9$k$3$H$,$"$k$?$a!"3F%T!<%/$NF~NOCM$HM=B,CM$H$N:9$N:GBgCM!J(BMax_dev$B!K$rI>2A$7!"$=$NCM$,Bg$-$$$H$-(B($B8=9T(B0.3ppm$B0J>e(B)$B$O!"$?$H$((BSCORE$B$,(BFamily$B%/%i%9$G$b!"(BNeighbor$B%/%i%9$H$7$F%j%9%H$K2C$(!"Cm0U$r4-5/$9$k!#(BNeighbor$B%/%i%9!"(BStranger$B%/%i%9$H$b$K!"F~NO%_%9$NM-L5$J$I$rE@8!$7!"IT6q9g$,$"$l$P=$@5$7!":FI>2A$9$k!#(B

Table 4. Criteria for classification of data
ClassCriteria
FamilySCORE =< 0.10
Neighbor0.10 < SCORE < 0.30
Stranger0.30 =< SCORE

$B%G!<%?%Y!<%9$N%G!<%?$N=$@5!&DI2C$K$h$jI>2A7k2L$NJQF0$9$k2DG=@-$,$"$j!"Dj4|E*$JIJ2A$,I,MW$G$"$k!#CN<1%Y!<%9$NCf$K$O!"(B1$B7o$N$_$NItJ,9=B$$b$"$k!#$3$N>l9g$OE}7W=hM}$,$G$-$J$$$?$a!"@53N$J8!Dj$O:$Fq$G$"$k!#$3$N$h$&$J;vBV$r$G$-$k$@$12sHr$9$k$?$a!"ItJ,9=B$$O:GBg$N(B6$B%9%U%#%"$G$O$J$/!"(B4$B%9%U%#%"$G$N8!Dj$r9T$C$F$$$k!#8!Dj$O(B4$B%9%U%#%"L$K~$G$b2DG=$G!"I>2A$NBP>]$H$7$F$NF10lItJ,9=B$$N?t$rB?$/$9$k$3$H$,$G$-$k!#$^$?!"F1$8ItJ,9=B$$,B?$/EPO?$5$l$k$3$H$K$h$j!"2=3X%7%U%HCM$,BEEv$JHO0O$K$^$H$^$j!"0[>o%G!<%?$N8!=PG=NO$,8~>e$9$k!#(B
$BK\%7%9%F%`$G$O!"?75,%G!<%?$r%G!<%?%Y!<%9$KEPO?$9$k$K$"$?$C$F!":G>.(B1$B7o$N%G!<%?$+$i%A%'%C%/2DG=$G$"$j!"J#?t%G!<%?$KBP$7$F$O%P%C%A%b!<%I$G$NI>2A$r2DG=$H$7$F$$$k!#(B

3 $B $B%G!<%?%Y!<%9$+$i9=C[$5$l$?CN<1%Y!<%9$rMQ$$$F!"(BSpecQC$B%7%9%F%`$K$h$j!"$=$N%G!<%?%Y!<%9$N?GCG$r9T$C$?!#$=$NTable 5$B$K<($9!#Bh0l2sL\$G(BNeighbor$B%/%i%9$,(B451$B7o$G!"(B Stranger$B%/%i%9$,(B87$B7o$G$"$C$?!#$=$l$i$N0lIt%G!<%?$r=$@5!":o=|$7!":F9=C[$7$?%G!<%?%Y!<%9$+$i:n@.$7$?CN<1%Y!<%9$rMQ$$$?BhFs2sL\$G$O!"(BNeighbor$B%/%i%9$,(B129$B7o$G!"(BStranger$B%/%i%9$O(B6$B7o$H8:>/$7$?!#(B

Table 5. Results of classification of data
EvaluationTotalFamilyNeighborStranger
FirstData count 12,83712, 29945187
(%)100.0095.813.510.68
SecondData count 12,75012,6151296
(%)100.0098.941.010.05

$BK\8!Dj$K$h$j!"8m$j$,M-$k$HH=L@$7$?0lIt$N%G!<%?$rFigure 5$B$K<($7$?!#(B


Figure 5. Structures with erroneous data in the chemical shifts.

2-Bromo-1,1-diethylethane (3)$B$G$O!"(BTable 6$B$K<($9$h$&$K!"%"%H%`HV9f(B5$B$N2=3X%7%U%HCM$,!"B,Dj$5$l$?%9%Z%/%H%k%A%c!<%H$+$i$O(B3.37 ppm$B$G$"$k$N$K!"?tCM%G!<%?$G$O(B2.37 ppm$B$H5-:\$5$l$F$*$j!"?";z$N8m$j$H9M$($i$l$k$,!"7k2LE*$K$O%G!<%?%Y!<%9$X$NF~NO%(%i!<$G$"$C$?!#(B

Table 6. Example of input error for compound 3
No. atomChemical shift (ppm)  Correct shift
14.68
52.37input error3.37
63.61
63.69
73.61
73.69
81.25
91.25

Table 7$B$O!"5"B0$K8m$j$N$"$kNc$G!"(B4-Methylpyrimidine (4)$B$G(BPyrimidine$B9|3J$N(B6$B0L!J%"%H%`HV9f(B6$B!K$H(B5$B0L!J%"%H%`HV9f(B5$B!K$N5"B0$,5U$K$J$C$F$$$?!#(B
Table 8$B$K<($9(B2-Dimethylaminobenzoic acid methyl ester (5)$B$NK'9aB24D$N2=3X%7%U%HCM$NFb!"%"%H%`HV9f(B12$B$H(B13$B$N5"B0$,!"N`;w2=9gJ*$N%G!<%?$H$O0[$J$C$F$*$j!"(BNeighbor$B%/%i%9$H$7$FJ,N`$5$l$?$b$N$G$"$j!"$3$l$b5"B0%(%i!<$G$"$k$H9M$($i$l$k!#(B

Table 7. Example of assignment error for compound 4
No. atomChemical shift (ppm)  Correct shift
39.12
58.60assignment error7.21
67.21assignment error8.60
72.56

Table 8. Example of assignment error for compound 5
No. atomChemical shift (ppm)  Correct shift
77.55
86.80
92.79
102.79
113.79
127.23assignment error6.73
136.73assignment error7.23

Table 9$B$N(B3-Thiocyanatopropenal (6)$B$G$O!"%"%k%G%R%I4p$KNY@\$9$kFs=E7k9g%a%A%s(BCH$B!J%"%H%`HV9f(B3$B!K$H!"$=$l$K7k9g$9$kFs=E7k9g%a%A%s(BCH$B!J%"%H%`HV9f(B4$B!K$H$N4V$N5"B0%(%i!<$,8!=P$5$l$?!#(B

Table 9. Example of assignment error for compound 6
No. atomChemical shift (ppm)  Correct shift
37.38assignment error6.84
46.84assignment error7.38
69.82

9,10-Dimethylanthracene (7)$B$G$O!"(BTable 10$B$K<($9$h$&$K&A0L$H&B0L$N5"B0$N8m$j$G!"(BStranger$B%/%i%9$G8+=P$5$l$?$b$N$G$"$k!#(B
Table 11$B$N(BPerylene (8)$B$G$O%"%H%`HV9f(B9$B!"(B10$B$H(B11$B!"(B12$B$OF1$82=3X%7%U%HCM$H4|BT$5$l!"$^$?!"%"%H%`HV9f(B13$B!"(B14$B$H(B15$B!"(B16$B$OF1$82=3X%7%U%HCM$H4|BT$5$l$k$K$b$+$+$o$i$:!"$=$N2=3X%7%U%HCM$O0[$J$C$F$$$k!#$3$l$O!"%"%H%`HV9f(B9$B!"(B10$B$H(B15$B!"(B16$B$N5"B0$,F~$lBX$o$C$?$?$a$H9M$($i$l$k!#(B

Table 10. Example of assignment error for compound 7
No. atomChemical shift (ppm)  Correct shift
73.09
83.09
97.50assignment error8.33
107.50assignment error8.33
117.50assignment error8.33
127.50assignment error8.33
138.33assignment error7.50
148.33assignment error7.50
158.33assignment error7.50
168.33assignment error7.50

Table 11. Example of assignment error for compound 8
No. atomChemical shift (ppm)  Correct shift
97.48assignment error8.19
107.48assignment error8.19
118.19
128.19
137.48
147.48
158.19assignment error7.48
168.19assignment error7.48
177.66
187.66
197.66
207.66

4 $B7k2L$H9M;!(B

$Bo!"%G!<%?%Y!<%9$NBgNL$N%G!<%?$r8DJL$K%A%'%C%/$7$F$b!"$=$N8m$j$r8!=P$9$k$3$H$O$+$J$j:$Fq$G$"$k!#$7$+$7!"(BSpecQC$B%7%9%F%`$K$h$j$=$N8!=P$rMF0W$H$7!"$=$N%G!<%?$N=$@5$K$h$j!"%(%i!<%G!<%?$,@5>o%G!<%?$H$7$FMxMQ$G$-$k$3$H$H$J$C$?!#$3$N$h$&$K=$I|$7$?%G!<%?%Y!<%9$rMQ$$$F!"CN<1%Y!<%9$r:F9=C[$7!":FEY(BSpecQC$B$K$h$k8!Dj$r9T$$!"0[>o%G!<%?$r8!=P$7!"$=$N=$I|$r9T$&!#$3$l$r7+$jJV$9$3$H$K$h$j!"%G!<%?%Y!<%9$N%G!<%?$r9bIJe$5$;$k$3$H$,2DG=$K$J$k!#(B Table 5$B$K<($9$h$&$K:G?7$N8!Dj$G$O!"(B6$B7o$N2=9gJ*$,(BStranger$B%/%i%9$KJ,N`$5$l$?!#$3$l$iITNI%G!<%?$OA4$FJ88%%G!<%?$G!"86E5$r%A%'%C%/$7$F$b=$I|$G$-$J$$%G!<%?$G$"$jEPO?$OJ]N1$H$J$k!#K\%7%9%F%`$G$N8!Dj$N$?$a$K$O!"CN<1%Y!<%9Fb$K!"F1$8ItJ,9=B$$NB8:_$,I,MW$G$"$j!"?75,$NItJ,9=B$$G$O!"$=$NBEEv@-$NH=Dj$O:$Fq$G$"$k!#:#8e!"F1N`$NItJ,9=B$$NC_@Q$K$h$j$=$NI>2A$,$G$-!"@5Ev@-$r%A%'%C%/$9$k$3$H$,2DG=$H$J$k!#(B

5 $B7kO@(B

$B%G!<%?;X8~7?$N%9%Z%/%H%kM=B,$d!"9=B$2r@O%7%9%F%`$J$I$G$O!"$=$NG=NO!"@:EY$O!"4pK\$H$J$k%G!<%?$NIJ2A!&8!Dj$r%P%C%A=hM}$G9T$$!"9bIJ2ACM!J(BSCORE$B!K$r8!Dj$9$k$3$H$K$h$j!"9=B$2r@O%7%9%F%`$N4pAC$H$J$k%G!<%?%Y!<%9$N9bIJ $B%G!<%?%Y!<%9$K$O(B1H-NMR$B$N$_$J$i$:!"(B13C-NMR$B%9%Z%/%H%k$N%G!<%?$r$bJ]M-$7$F$$$k!#F1MM$N9M$($K$h$j$3$l$i$N%G!<%?%Y!<%9$NIJ2A$r2DG=$H$9$k$h$&%G!<%?%Y!<%9$r4^$a$?2~D{$r9T$&M=Dj$G$"$k!#(B

$BK-665;=Q2J3XBg3X(B $BA%DE8x?M=u65 $B;29MJ88%(B

[ 1] Sadtler Spectra, Sadtler division of Bio-Rad, Pennsylvania, USA.
 [ 2] SpecInfo Version 3.2, Chemical Concepts, Weinheim, Germany.
 [ 3] SDBS (Spectral Data Base System), $B4pHW5;=Q8&5fB%?J%;%s%?!<(B.
 [ 4] 1H-NMR Fluka Collection , Chemical Concepts, Weinheim, Germany.
 [ 5] $B$?$H$($P!"0J2<$N(BURL$B$G;2>H2DG=!'(B
http://www.aist.go.jp/RIODB/SDBS/menu-j.html
http://www.dsl.tutics.tut.ac.jp/db/
[ 6] W. Bremser and W. Fachinger, Magn. Reson. Chem., 24, 183 (1986).
 [ 7] $BA}0f(B $B=(9T(B, $BF|2=(B, 1999, 819 (1999).
 [ 8] $B!V(BAROMATIC$B!W!'K-665;=Q2J3XBg3X(B $BA%DE8&5f<<$h$jF~ [ 9] A. Dalby, J. G. Nourse, W. D. Hounshell, A. K. I. Gushurst, D. L. Grieer, B. A. Leland, and J. Laufer, J. Chem. Inf. Comput. Sci., 32, 244 (1992).
 [10] $BA}0f(B $B=(9T(B, $BF|2=(B, 2000, 485 (2000).

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