##TITLE=NP0000172, Submission ID 516, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/02/03 ##TIME=21:45:51 ##LONG DATE=2022/02/03 21:45:51 ##TITLE=2-hydroxypropanoic acid ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/02/03 ##TIME=21:45:51 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/02/03 21:45:51 ##MOLFORM=C3 H6 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 11 H 0 12 H 0 ##BONDLIST= 1 2 S 2 3 S 2 4 S 4 5 D 4 6 S 1 7 S 1 8 S 1 9 S 2 10 S 3 11 S 6 12 S ##STEREOCENTER= 2 P 0 ##$MOLFILE= RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.4454 0.3726 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1238 -0.3287 -0.1240 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1529 -1.0862 1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.5856 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9936 1.3843 -1.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0969 0.5876 0.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4604 0.8489 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 1.0847 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2285 -0.4229 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2564 -1.0194 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 -2.0616 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9443 0.0553 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 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 2 10 1 6 3 11 1 0 6 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=22/02/03 ##TIME=21:45:51 ##TEMPERATURE=NA ##LONG DATE=2022/02/03 21:45:51 ##.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=-0.01352947292163574 ##LASTY=0.008422183183350406 ##MINY=-651.9948309269458 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA 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-5769@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5843@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5917@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5991@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6065@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6139@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6213@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6287@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6361@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6435@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6509@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6583@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -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=22/02/03 ##TIME=21:45:51 ##TEMPERATURE=NA ##LONG DATE=2022/02/03 21:45:51 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=10 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (1.324935913085937, 11.194131027136562) (1.315109252929687, 11.157759514143448) (1.324935913085937, 11.194131027136562) (1.315109252929687, 11.157759514143448) (1.324935913085937, 11.194131027136562) (1.315109252929687, 11.157759514143448) (4.11474609375, 2.8312901950013196) (4.10491943359375, 8.413949927603168) (4.0950927734375, 8.408583175889248) (4.0851593017578125, 2.8249390119849864) ##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=22/02/03 ##TIME=21:45:51 ##TEMPERATURE=NA ##LONG DATE=2022/02/03 21:45:51 ##SOURCE REFERENCE=PMID 25606053 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=10 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (1.32, , <7>) (1.32, , <7>) (1.32, , <8>) (1.32, , <8>) (1.32, , <9>) (1.32, , <9>) (4.1, , <10>) (4.1, , <10>) (4.1, , <10>) (4.1, , <10>) ##END= ##END=