##TITLE=NP0000734, Submission ID 531, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/02/09 ##TIME=16:02:16 ##LONG DATE=2022/02/09 16:02:16 ##TITLE=Xanthine ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/02/09 ##TIME=16:02:16 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/02/09 16:02:16 ##MOLFORM=C5 H4 N4 O2 ##ATOMLIST= 1 O 0 2 C 0 3 N 0 4 C 0 5 O 0 6 C 0 7 N 0 8 C 0 9 N 0 10 C 0 11 N 0 12 H 0 13 H 0 14 H 0 15 H 0 ##BONDLIST= 1 2 D 2 3 S 3 4 S 4 5 D 4 6 S 6 7 S 7 8 S 8 9 D 9 10 S 10 11 S 11 2 S 10 6 D 3 12 S 7 13 S 8 14 S 11 15 S ##$MOLFILE= RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -3.0843 -1.1361 0.7211 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 -0.6426 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 0.4571 -0.3582 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 1.0058 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6485 2.0302 -1.4225 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 0.4475 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 0.7319 -0.4688 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5404 -0.1797 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6849 -1.0404 0.7584 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3987 -0.6851 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 -1.2008 0.8156 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 0.8936 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 1.5360 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 -0.1564 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8143 -2.0610 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 2 1 0 10 6 2 0 3 12 1 0 7 13 1 0 8 14 1 0 11 15 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=22/02/09 ##TIME=16:02:16 ##TEMPERATURE=NA ##LONG DATE=2022/02/09 16:02:16 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58978.00,0 ##XUNITS=PPM ##FIRSTX=10.816872889063271 ##LASTX=-1.2025880079620865 ##MINX=-1.2025880079620865 ##MAXX=10.816872889063271 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=0.006158484851720204 ##LASTY=0.002876734870197301 ##MINY=-3158.070627793437 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58978@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58904@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58830@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58756@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58682@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58608@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58534@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58460@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58386@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-6327@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6401@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6475@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6549@%%%%%%%% -6557@ $$ 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=22/02/09 ##TIME=16:02:16 ##TEMPERATURE=NA ##LONG DATE=2022/02/09 16:02:16 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=1 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (7.6699676513671875, 32.861528068396076) ##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=22/02/09 ##TIME=16:02:16 ##TEMPERATURE=NA ##LONG DATE=2022/02/09 16:02:16 ##SOURCE REFERENCE=PMID 12610708 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=1 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (7.67, , <14>) ##END= ##END=