##TITLE=NP0000045, Submission ID 383, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##TITLE=Fumaric acid ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##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 -2.1443 -1.4352 -0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7967 -0.3147 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7834 0.5387 0.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4171 0.0989 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5872 -0.6747 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9732 -0.2720 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8953 -1.0163 -0.6516 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 0.9683 0.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7937 1.5401 0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 1.0681 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 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-498D18j52j83j66j49j51j52j36r5rR9J65J45O8K8P4J46J67J31Q3O0M6J8k5o2o6l2Mqn2o3k7J5 -530A39L3L2J7j3o5j38j87j60n4R4K36L20L02K07R1pp2j05j03p2m8m8o0p1p2o8q5j27j71k00 -560d55k51m47j45J2l8 -565a324 $$ 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 ##TEMPERATURE=NA ##.OBSERVE FREQUENCY=100.0 ##.OBSERVE NUCLEUS=13C ##.SOLVENT NAME=H2O ##NPOINTS=4 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (177.4200439453125, 5001.960387595531) (138.0401611328125, 5000.0) (138.0401611328125, 5000.0) (174.420166015625, 5000.000000000021) ##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 ##TEMPERATURE=NA ##SOURCE REFERENCE=PMID 19212411 ##.OBSERVE FREQUENCY=100.0 ##.OBSERVE NUCLEUS=13C ##.SOLVENT NAME=H2O ##NPOINTS=4 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (177.42, , <2>) (138.04, , <4>) (138.04, , <5>) (174.42, , <6>) ##END= ##END=