##TITLE=NP0001345, Submission ID 423, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/01/11 ##TIME=19:43:54 ##LONG DATE=2022/01/11 19:43:54 ##TITLE=Benzoic acid ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/01/11 ##TIME=19:43:54 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/01/11 19:43:54 ##MOLFORM=C7 H6 O2 ##ATOMLIST= 1 O 0 2 C 0 3 O 0 4 C 0 5 C 0 6 C 0 7 C 0 8 C 0 9 C 0 10 H 0 11 H 0 12 H 0 13 H 0 14 H 0 15 H 0 ##BONDLIST= 1 2 D 2 3 S 2 4 S 4 5 D 5 6 S 6 7 D 7 8 S 8 9 D 9 4 S 3 10 S 5 11 S 6 12 S 7 13 S 8 14 S 9 15 S ##$MOLFILE= RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -2.4089 -1.7053 0.4638 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0548 -0.5378 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9748 0.4468 0.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 -0.2420 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1731 1.0433 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 1.2917 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 0.3089 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 -0.9560 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 -1.2171 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 0.8534 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9032 1.8127 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5263 2.3123 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 0.5633 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 -1.7562 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0335 -2.2181 0.5157 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 2 0 7 8 1 0 8 9 2 0 9 4 1 0 3 10 1 0 5 11 1 0 6 12 1 0 7 13 1 0 8 14 1 0 9 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=22/01/11 ##TIME=19:43:54 ##TEMPERATURE=NA ##LONG DATE=2022/01/11 19:43:54 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58927.00,0 ##XUNITS=PPM ##FIRSTX=10.807519222995548 ##LASTX=-1.2119416740298092 ##MINX=-1.2119416740298092 ##MAXX=10.807519222995548 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=-0.009405124813774162 ##LASTY=0.0015807562035569484 ##MINY=-5.698810061167262 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58927@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58853@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58779@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58705@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58631@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58557@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58483@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58409@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58335@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-6470@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6544@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6608@ $$ 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=22/01/11 ##TIME=19:43:54 ##TEMPERATURE=NA ##LONG DATE=2022/01/11 19:43:54 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=39 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (7.876434326171875, 1184.5311731495356) (7.87579345703125, 1106.1073227655354) (7.8744049072265625, 1325.392701204104) (7.8736572265625, 1156.8954524011745) (7.86639404296875, 1063.8349479346616) (7.8658599853515625, 1440.0100159372978) (7.8643646240234375, 1196.6778423439248) (7.8637237548828125, 1276.1126118418613) (7.4908447265625, 1585.9696263156004) (7.489990234375, 1429.6270054101835) (7.480804443359375, 1122.2415242457791) (7.4802703857421875, 1712.927781615668) (7.478240966796875, 1998.2609761525473) (7.468841552734375, 1014.0567274949874) (7.4678802490234375, 1023.0864083850207) (7.5637969970703125, 453.7513000939062) (7.5616607666015625, 904.8260515355141) (7.55963134765625, 448.04772310775394) (7.5543975830078125, 550.3167336386418) (7.55194091796875, 1783.3218512163498) (7.5496978759765625, 1799.572456782212) (7.5473480224609375, 582.77229478828) (7.5420074462890625, 879.146638510011) (7.53997802734375, 1651.6247541546995) (7.5379486083984375, 803.925789237063) (7.48956298828125, 1184.8583915292384) (7.4890289306640625, 1169.7426370106487) (7.4800567626953125, 1677.1080923734678) (7.4792022705078125, 1737.9820494358548) (7.470069885253906, 907.584896570211) (7.469696044921875, 898.1176139694122) (7.8763275146484375, 1216.047075355649) (7.8756866455078125, 1086.6708802540727) (7.874298095703125, 1364.6198324439436) (7.8736572265625, 1073.7854897997681) (7.8665008544921875, 1090.2028924427138) (7.8658599853515625, 1485.2586678363364) (7.8643646240234375, 1147.437654117354) (7.86383056640625, 1262.6125447249372) ##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=22/01/11 ##TIME=19:43:54 ##TEMPERATURE=NA ##LONG DATE=2022/01/11 19:43:54 ##SOURCE REFERENCE=PMID 34092840 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=39 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (7.87, , <11>) (7.87, , <11>) (7.87, , <11>) (7.87, , <11>) (7.87, , <11>) (7.87, , <11>) (7.87, , <11>) (7.87, , <11>) (7.48, , <12>) (7.48, , <12>) (7.48, , <12>) (7.48, , <12>) (7.48, , <12>) (7.48, , <12>) (7.48, , <12>) (7.55, , <13>) (7.55, , <13>) (7.55, , <13>) (7.55, , <13>) (7.55, , <13>) (7.55, , <13>) (7.55, , <13>) (7.55, , <13>) (7.55, , <13>) (7.55, , <13>) (7.48, , <14>) (7.48, , <14>) (7.48, , <14>) (7.48, , <14>) (7.48, , <14>) (7.48, , <14>) (7.87, , <15>) (7.87, , <15>) (7.87, , <15>) (7.87, , <15>) (7.87, , <15>) (7.87, , <15>) (7.87, , <15>) (7.87, , <15>) ##END= ##END=