##TITLE=NP0001488, Submission ID 549, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/02/17 ##TIME=17:06:36 ##LONG DATE=2022/02/17 17:06:36 ##TITLE=Isopropyl alcohol ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/02/17 ##TIME=17:06:36 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/02/17 17:06:36 ##MOLFORM=C3 H8 O ##ATOMLIST= 1 C 0 2 C 0 3 C 0 4 O 0 5 H 0 6 H 0 7 H 0 8 H 0 9 H 0 10 H 0 11 H 0 12 H 0 ##BONDLIST= 1 2 S 2 3 S 2 4 S 1 5 S 1 6 S 1 7 S 2 8 S 3 9 S 3 10 S 3 11 S 4 12 S ##$MOLFILE= RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.3140 -0.2156 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 0.3817 -0.4492 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1000 -0.5344 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1926 1.6329 0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 0.3474 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 -0.1585 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 -1.2792 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1798 0.4784 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 -0.4901 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7662 -1.5610 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 -0.1195 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8436 1.5179 0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 1 5 1 0 1 6 1 0 1 7 1 0 2 8 1 6 3 9 1 0 3 10 1 0 3 11 1 0 4 12 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=22/02/17 ##TIME=17:06:36 ##TEMPERATURE=NA ##LONG DATE=2022/02/17 17:06:36 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58889.00,0 ##XUNITS=PPM ##FIRSTX=10.800549824749009 ##LASTX=-1.2189110722763488 ##MINX=-1.2189110722763488 ##MAXX=10.800549824749009 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=-0.004788965739602517 ##LASTY=-0.0009369071591719053 ##MINY=-50.200970435472115 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 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-5794@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5868@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5942@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6016@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6090@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6164@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6238@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6312@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6386@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6460@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6534@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6608@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6646@ $$ 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=22/02/17 ##TIME=17:06:36 ##TEMPERATURE=NA ##LONG DATE=2022/02/17 17:06:36 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=19 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (1.1643981933593746, 8.361947357919224) (1.155532836914062, 8.348234359747103) (1.1643981933593746, 8.361947357919224) (1.155532836914062, 8.348234359747103) (1.1643981933593746, 8.361947357919224) (1.155532836914062, 8.348234359747103) (4.0353851318359375, 0.2840093636633803) (4.026947021484375, 1.603259064225094) (4.0185089111328125, 3.9504019123089678) (4.0099639892578125, 5.253371903448538) (4.00152587890625, 3.958669933163092) (3.9930877685546875, 1.6004718662663477) (3.9845428466796875, 0.28334550243852547) (1.1643981933593746, 8.361947357919224) (1.155532836914062, 8.348234359747103) (1.1643981933593746, 8.361947357919224) (1.155532836914062, 8.348234359747103) (1.1643981933593746, 8.361947357919224) (1.155532836914062, 8.348234359747103) ##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=22/02/17 ##TIME=17:06:36 ##TEMPERATURE=NA ##LONG DATE=2022/02/17 17:06:36 ##SOURCE REFERENCE=PMID 33090260 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=19 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (1.16, , <5>) (1.16, , <5>) (1.16, , <6>) (1.16, , <6>) (1.16, , <7>) (1.16, , <7>) (4.01, , <8>) (4.01, , <8>) (4.01, , <8>) (4.01, , <8>) (4.01, , <8>) (4.01, , <8>) (4.01, , <8>) (1.16, , <9>) (1.16, , <9>) (1.16, , <10>) (1.16, , <10>) (1.16, , <11>) (1.16, , <11>) ##END= ##END=