##TITLE=NP0000414, Submission ID 570, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/04/04 ##TIME=18:36:19 ##LONG DATE=2022/04/04 18:36:19 ##TITLE=Dimethyl sulfone ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/04/04 ##TIME=18:36:19 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/04/04 18:36:19 ##MOLFORM=C2 H6 O2 S ##ATOMLIST= 1 C 0 2 S 0 3 C 0 4 O 0 5 O 0 6 H 0 7 H 0 8 H 0 9 H 0 10 H 0 11 H 0 ##BONDLIST= 2 1 S 2 3 S 2 4 D 2 5 D 1 6 S 1 7 S 1 8 S 3 9 S 3 10 S 3 11 S ##$MOLFILE= RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 -1.4646 -0.3134 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 0.6391 -0.0399 S 0 0 1 0 0 6 0 0 0 0 0 0 1.4505 -0.3374 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2381 1.4687 -1.2895 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 1.5824 1.1282 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0601 0.0940 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 -1.3801 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -0.2102 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 -1.3341 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 0.2009 0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 -0.4099 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 2 0 2 5 2 0 1 6 1 0 1 7 1 0 1 8 1 0 3 9 1 0 3 10 1 0 3 11 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=22/04/04 ##TIME=18:36:19 ##TEMPERATURE=NA ##LONG DATE=2022/04/04 18:36:19 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58891.00,0 ##XUNITS=PPM ##FIRSTX=10.800916635183036 ##LASTX=-1.2185442618423208 ##MINX=-1.2185442618423208 ##MAXX=10.800916635183036 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=-0.00034459159914691215 ##LASTY=0.00031310210022583945 ##MINY=-2.8712240673892993 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58891@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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##DATE=22/04/04 ##TIME=18:36:19 ##TEMPERATURE=NA ##LONG DATE=2022/04/04 18:36:19 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=6 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (3.139984130859375, 22.41950224662759) (3.139984130859375, 22.41950224662759) (3.139984130859375, 22.41950224662759) (3.139984130859375, 22.41950224662759) (3.139984130859375, 22.41950224662759) (3.139984130859375, 22.41950224662759) ##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=22/04/04 ##TIME=18:36:19 ##TEMPERATURE=NA ##LONG DATE=2022/04/04 18:36:19 ##SOURCE REFERENCE=PMID 32562081 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=6 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (3.14, , <6>) (3.14, , <7>) (3.14, , <8>) (3.14, , <9>) (3.14, , <10>) (3.14, , <11>) ##END= ##END=