##TITLE=NP0000496, Submission ID 526, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/02/06 ##TIME=02:55:59 ##LONG DATE=2022/02/06 02:55:59 ##TITLE=Succinic acid ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/02/06 ##TIME=02:55:59 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/02/06 02:55:59 ##MOLFORM=C4 H6 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 13 H 0 14 H 0 ##BONDLIST= 1 2 D 2 3 S 2 4 S 4 5 S 5 6 S 6 7 D 6 8 S 3 9 S 4 10 S 4 11 S 5 12 S 5 13 S 8 14 S ##$MOLFILE= RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 1.7581 0.7583 -1.5028 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 0.3463 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0769 0.1960 0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6413 -0.0106 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 0.2306 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 -0.0970 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 -0.5204 1.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0214 0.0871 -0.3661 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3855 -0.7826 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 -1.0662 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 0.6199 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 -0.3781 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5496 1.2960 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6722 -0.6792 -0.4881 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 1 0 5 6 1 0 6 7 2 0 6 8 1 0 3 9 1 0 4 10 1 0 4 11 1 0 5 12 1 0 5 13 1 0 8 14 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=02:55:59 ##TEMPERATURE=NA ##LONG DATE=2022/02/06 02:55:59 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58890.00,0 ##XUNITS=PPM ##FIRSTX=10.800733229966022 ##LASTX=-1.218727667059336 ##MINX=-1.218727667059336 ##MAXX=10.800733229966022 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=-0.0049000210631397366 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-6506@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6580@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6645@ $$ 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=02:55:59 ##TEMPERATURE=NA ##LONG DATE=2022/02/06 02:55:59 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=12 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (2.4098205566406246, 36.309828633013524) (2.3999938964843746, 72.27312678465967) (2.3901672363281246, 36.34963929187466) (2.4098205566406246, 36.309828633013524) (2.3999938964843746, 72.27312678465967) (2.3901672363281246, 36.34963929187466) (2.4098205566406246, 36.309828633013524) (2.3999938964843746, 72.27312678465967) (2.3901672363281246, 36.34963929187466) (2.4098205566406246, 36.309828633013524) (2.3999938964843746, 72.27312678465967) (2.3901672363281246, 36.34963929187466) ##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=02:55:59 ##TEMPERATURE=NA ##LONG DATE=2022/02/06 02:55:59 ##SOURCE REFERENCE=PMID 33662365 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=12 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (2.4, , <10>) (2.4, , <10>) (2.4, , <10>) (2.4, , <11>) (2.4, , <11>) (2.4, , <11>) (2.4, , <12>) (2.4, , <12>) (2.4, , <12>) (2.4, , <13>) (2.4, , <13>) (2.4, , <13>) ##END= ##END=