##TITLE=NP0001381, Submission ID 463, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/01/20 ##TIME=19:22:12 ##LONG DATE=2022/01/20 19:22:12 ##TITLE=D-Glucuronic acid ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/01/20 ##TIME=19:22:12 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/01/20 19:22:12 ##MOLFORM=C6 H10 O7 ##ATOMLIST= 1 O 0 2 C 0 3 O 0 4 C 0 5 O 0 6 C 0 7 O 0 8 C 0 9 O 0 10 C 0 11 O 0 12 C 0 13 O 0 14 H 0 15 H 0 16 H 0 17 H 0 18 H 0 19 H 0 20 H 0 21 H 0 22 H 0 23 H 0 ##BONDLIST= 1 2 D 2 3 S 2 4 S 4 5 S 5 6 S 6 7 S 6 8 S 8 9 S 8 10 S 10 11 S 10 12 S 12 13 S 12 4 S 3 14 S 4 15 S 6 16 S 7 17 S 8 18 S 9 19 S 10 20 S 11 21 S 12 22 S 13 23 S ##STEREOCENTER= 4 P 0 6 M 0 8 M 0 10 P 0 12 M 0 ##$MOLFILE= RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 2.7760 -0.7219 1.4383 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3646 0.2453 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 1.1337 0.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9236 0.3037 0.4455 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5574 1.3711 -0.3323 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6658 1.2870 -0.9094 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2668 2.5655 -0.8225 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6211 0.3134 -0.3300 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3237 0.9155 0.7401 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0477 -1.0071 0.0424 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6765 -2.0860 -0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4459 -0.9639 -0.2714 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1090 -2.0866 0.1524 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0325 1.4856 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4008 0.4117 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 1.0900 -2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0158 2.8908 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4207 0.1213 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8089 0.1615 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1006 -1.0895 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -2.9035 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5142 -0.7931 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2939 -2.6447 -0.6678 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 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 4 1 0 3 14 1 0 4 15 1 1 6 16 1 6 7 17 1 0 8 18 1 6 9 19 1 0 10 20 1 1 11 21 1 0 12 22 1 6 13 23 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=22/01/20 ##TIME=19:22:12 ##TEMPERATURE=NA ##LONG DATE=2022/01/20 19:22:12 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58929.00,0 ##XUNITS=PPM ##FIRSTX=10.807886033429575 ##LASTX=-1.2115748635957821 ##MINX=-1.2115748635957821 ##MAXX=10.807886033429575 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=0.023285515711161622 ##LASTY=0.014528496761431725 ##MINY=-29.046132736549907 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58929@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-5172@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5246@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5320@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5394@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5468@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5542@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5616@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5690@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5764@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5838@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5912@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5986@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6060@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6134@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6208@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6282@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6356@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6430@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6504@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6578@%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6606@ $$ 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=22/01/20 ##TIME=19:22:12 ##TEMPERATURE=NA ##LONG DATE=2022/01/20 19:22:12 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=16 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (4.0772552490234375, 190.47929489204077) (4.0627288818359375, 190.10377555646272) (5.24267578125, 190.69059225414293) (5.237335205078125, 190.81517495031733) (3.5797271728515625, 97.31963285438478) (3.57427978515625, 97.85121498708479) (3.56573486328125, 97.78477419774251) (3.5602874755859375, 97.35144749034079) (3.730010986328125, 97.68680438509215) (3.72552490234375, 98.25953793792426) (3.7145233154296875, 97.87388093749527) (3.709930419921875, 97.94262895406234) (3.513397216796875, 95.99949107455257) (3.5021820068359375, 98.41661952357508) (3.497802734375, 98.38479827999022) (3.4865875244140625, 95.98221313754401) ##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=22/01/20 ##TIME=19:22:12 ##TEMPERATURE=NA ##LONG DATE=2022/01/20 19:22:12 ##SOURCE REFERENCE=PMID 19941043 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=16 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (4.07, , <15>) (4.07, , <15>) (5.24, , <16>) (5.24, , <16>) (3.57,
, <18>) (3.57,
, <18>) (3.57,
, <18>) (3.57,
, <18>) (3.72,
, <20>) (3.72,
, <20>) (3.72,
, <20>) (3.72,
, <20>) (3.5,
, <22>) (3.5,
, <22>) (3.5,
, <22>) (3.5,
, <22>) ##END= ##END=