##TITLE=NP0000944, Submission ID 525, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/02/06 ##TIME=02:47:17 ##LONG DATE=2022/02/06 02:47:17 ##TITLE=Pyruvic acid ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/02/06 ##TIME=02:47:17 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/02/06 02:47:17 ##MOLFORM=C3 H4 O3 ##ATOMLIST= 1 C 0 2 C 0 3 O 0 4 C 0 5 O 0 6 O 0 7 H 0 8 H 0 9 H 0 10 H 0 ##BONDLIST= 1 2 S 2 3 D 2 4 S 4 5 D 4 6 S 1 7 S 1 8 S 1 9 S 6 10 S ##$MOLFILE= RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 -1.4470 -0.2179 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 0.2082 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 0.6124 -1.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0762 0.1929 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 -0.2000 1.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2279 0.5790 -0.4708 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -1.2640 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6413 0.3994 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3147 -0.1237 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8445 -0.1863 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 1 7 1 0 1 8 1 0 1 9 1 0 6 10 1 0 M END ##END= ##TITLE=Experimental spectrum ##JCAMP-DX=5.01 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=NMR SPECTRUM ##BLOCK_ID=2 ##DATE=22/02/06 ##TIME=02:47:17 ##TEMPERATURE=NA ##LONG DATE=2022/02/06 02:47:17 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58889.00,0 ##XUNITS=PPM ##FIRSTX=10.800549824749009 ##LASTX=-1.2189110722763479 ##MINX=-1.2189110722763479 ##MAXX=10.800549824749009 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=-0.3013036428360504 ##LASTY=0.13215499669509292 ##MINY=-17689.5308102123 ##MAXY=10000.0 ##YFACTOR=0.5398581136574084 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58889a%%J%%%j%%%%%%%%%%%%%%%J%%%%%%%%%%%%J%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58815@%%%%%%%j%%%%%J%%%%%%%%J%j%%%%%%%%%%%J%j%%%%%%%%%%%%j%%J%%%%%%%%%J%j%%%%%%% 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-6178A%%%%%j%%%J%%%jJ%%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%J%%%% -6252@%%%%%%%%%%%%%%%%%%%%%%%Jj%%%%%%J%%%J%%%%%j%%%%j%%%%%%j%J%%%%%%%%%%%%%%%%%% -6326@%%%%%%%%%Jj%%%%%%%%j%%%J%%%%%%%j%%J%%%%J%%%%%%%j%%%%%%%%%%%%%%%%J%%%%%%j%% -6400@%%%%%%%%%%%%%%%%%%%%%J%%%j%%%%%%%%%%%%%%%%%%Jj%%%%%%%Jj%%%%j%J%%%%%%%J%%%j -6474@%%%%J%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%j%% -6548@%%%%%%%j%J%%%%%%%%%%%%%%jJ%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6622@%%%%%%%%j%%%%J%%%%%%%%%% -6646@ $$ checkpoint ##END= ##TITLE=Simulated peaks ##JCAMP-DX=5.01 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=NMR PEAK TABLE ##DATA CLASS=PEAK TABLE ##BLOCK_ID=3 ##DATE=22/02/06 ##TIME=02:47:17 ##TEMPERATURE=NA ##LONG DATE=2022/02/06 02:47:17 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=3 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (2.3600463867187496, 609.2224225577805) (2.3600463867187496, 609.2224225577805) (2.3600463867187496, 609.2224225577805) ##END= ##TITLE=Assignments ##JCAMP-DX=5.01 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=NMR PEAK ASSIGNMENTS ##DATA CLASS=PEAK ASSIGNMENTS ##BLOCK_ID=4 ##CROSS REFERENCE=STRUCTURE:BLOCK_ID=1 ##DATE=22/02/06 ##TIME=02:47:17 ##TEMPERATURE=NA ##LONG DATE=2022/02/06 02:47:17 ##SOURCE REFERENCE=PMID 31828373 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=3 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (2.36, , <7>) (2.36, , <8>) (2.36, , <9>) ##END= ##END=