##TITLE=NP0000045, Submission ID 408, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/01/09 ##TIME=18:10:14 ##LONG DATE=2022/01/09 18:10:14 ##TITLE=Fumaric acid ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/01/09 ##TIME=18:10:14 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/01/09 18:10:14 ##MOLFORM=C4 H4 O4 ##ATOMLIST= 1 O 0 2 C 0 3 O 0 4 C 0 5 C 0 6 C 0 7 O 0 8 O 0 9 H 0 10 H 0 11 H 0 12 H 0 ##BONDLIST= 1 2 D 2 3 S 2 4 S 4 5 D 5 6 S 6 7 D 6 8 S 3 9 S 4 10 S 5 11 S 8 12 S ##STEREOPAIR= 4 5 M 0 ##$MOLFILE= RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 -2.8854 0.3181 -0.4743 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7584 -0.2007 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6314 -1.2081 -1.5984 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6055 0.2423 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5872 -0.3006 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7144 0.1576 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8342 -0.3538 0.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5669 1.1581 1.6149 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0131 -0.9974 -2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 1.0394 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 -1.0811 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2081 1.2263 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 3 9 1 0 4 10 1 0 5 11 1 0 8 12 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=22/01/09 ##TIME=18:10:14 ##TEMPERATURE=NA ##LONG DATE=2022/01/09 18:10:14 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58888.00,0 ##XUNITS=PPM ##FIRSTX=10.800366419531994 ##LASTX=-1.219094477493364 ##MINX=-1.219094477493364 ##MAXX=10.800366419531994 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=-0.5711728824194647 ##LASTY=-0.022011043262232362 ##MINY=-459875.17668254505 ##MAXY=10000.0 ##YFACTOR=14.034704937362134 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 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406@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 330@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 254@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 178@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 102@%%%%%%%%%%%%%%%%%%%%%%%J%%%%%%%%%%%%%%%%%%%%%%%%J%%%%%%%%J%%%%J%J%J%JKJKLLLL 26B4J%kkjj%JKKMMOPRJ3J8K3L3M4O0P9J00J16J13O0k4q7j16j17j03p7n1l4k2j6j2j0pomllkj%% -21A8%KKKJ%lllllkjj%j%j%%%j%%%%%j%%%%%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%J -96A%%%%%%%j%%%Jj%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -172@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -247@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -322@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -397@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%J%J%%%% 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-4920@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4994@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5068@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5142@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5216@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5290@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5364@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5438@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5512@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5586@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5660@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5734@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5808@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5882@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5956@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6030@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6104@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6178@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6252@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6326@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6400@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6474@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6548@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6622@%%%%%%%%%%%%%%%%%%%%%%%%% -6647@ $$ 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=22/01/09 ##TIME=18:10:14 ##TEMPERATURE=NA ##LONG DATE=2022/01/09 18:10:14 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=2 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (6.5099945068359375, 1120.8182731217453) (6.5099945068359375, 1120.8182731217453) ##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=22/01/09 ##TIME=18:10:14 ##TEMPERATURE=NA ##LONG DATE=2022/01/09 18:10:14 ##SOURCE REFERENCE=PMID 19936636 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=2 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (6.51, , <10>) (6.51, , <11>) ##END= ##END=