##TITLE=NP0000524, Submission ID 400, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/01/07 ##TIME=18:05:48 ##LONG DATE=2022/01/07 18:05:48 ##TITLE=Gallic acid ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/01/07 ##TIME=18:05:48 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/01/07 18:05:48 ##MOLFORM=C7 H6 O5 ##ATOMLIST= 1 O 0 2 C 0 3 O 0 4 C 0 5 C 0 6 C 0 7 O 0 8 C 0 9 O 0 10 C 0 11 O 0 12 C 0 13 H 0 14 H 0 15 H 0 16 H 0 17 H 0 18 H 0 ##BONDLIST= 1 2 D 2 3 S 2 4 S 4 5 D 5 6 S 6 7 S 6 8 D 8 9 S 8 10 S 10 11 S 10 12 D 12 4 S 3 13 S 5 14 S 7 15 S 9 16 S 11 17 S 12 18 S ##$MOLFILE= RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 3.3705 -0.9155 0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6036 -0.1623 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1521 0.5789 -1.6739 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1749 -0.0874 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 0.7345 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 0.7667 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8392 1.6031 -1.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 -0.0200 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 0.0580 0.6876 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6379 -0.8423 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1283 -1.6115 2.1367 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 -0.8590 0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 1.4394 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7274 1.3265 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8204 1.6383 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 -0.4565 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 -1.6681 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 -1.5229 1.3080 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 1 0 6 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 4 1 0 3 13 1 0 5 14 1 0 7 15 1 0 9 16 1 0 11 17 1 0 12 18 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=22/01/07 ##TIME=18:05:48 ##TEMPERATURE=NA ##LONG DATE=2022/01/07 18:05:48 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58947.00,0 ##XUNITS=PPM ##FIRSTX=10.811187327335832 ##LASTX=-1.208273569689526 ##MINX=-1.208273569689526 ##MAXX=10.811187327335832 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=-0.14296351500612622 ##LASTY=-0.011280444260122927 ##MINY=-122673.07643664161 ##MAXY=10000.0 ##YFACTOR=3.743799445681375 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58947@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58873@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58799@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58725@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58651@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58577@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58503@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-6236@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6310@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6384@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6458@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6532@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6588@ $$ 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=22/01/07 ##TIME=18:05:48 ##TEMPERATURE=NA ##LONG DATE=2022/01/07 18:05:48 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=2 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (7.0299530029296875, 5000.0) (7.0299530029296875, 5000.0) ##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=22/01/07 ##TIME=18:05:48 ##TEMPERATURE=NA ##LONG DATE=2022/01/07 18:05:48 ##SOURCE REFERENCE=PMID 29273963 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=2 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (7.03, , <14>) (7.03, , <18>) ##END= ##END=