##TITLE=NP0000131, Submission ID 571, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/04/04 ##TIME=18:45:05 ##LONG DATE=2022/04/04 18:45:05 ##TITLE=Isobutanol ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/04/04 ##TIME=18:45:05 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/04/04 18:45:05 ##MOLFORM=C4 H10 O ##ATOMLIST= 1 C 0 2 C 0 3 C 0 4 C 0 5 O 0 6 H 0 7 H 0 8 H 0 9 H 0 10 H 0 11 H 0 12 H 0 13 H 0 14 H 0 15 H 0 ##BONDLIST= 1 2 S 2 3 S 2 4 S 4 5 S 1 6 S 1 7 S 1 8 S 2 9 S 3 10 S 3 11 S 3 12 S 4 13 S 4 14 S 5 15 S ##$MOLFILE= RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 -0.5659 -1.4951 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3131 -0.0574 -0.3701 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0548 0.8332 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 0.1743 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5314 1.4562 -0.7028 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 -1.7775 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 -1.6432 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1675 -2.1123 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 0.0579 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3529 0.3244 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 1.7911 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0168 1.1917 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -0.5190 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5985 -0.0534 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2789 1.8292 -0.1736 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 4 5 1 0 1 6 1 0 1 7 1 0 1 8 1 0 2 9 1 6 3 10 1 0 3 11 1 0 3 12 1 0 4 13 1 0 4 14 1 0 5 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=22/04/04 ##TIME=18:45:05 ##TEMPERATURE=NA ##LONG DATE=2022/04/04 18:45:05 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58919.00,0 ##XUNITS=PPM ##FIRSTX=10.806051981259435 ##LASTX=-1.2134089157659238 ##MINX=-1.2134089157659238 ##MAXX=10.806051981259435 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=0.03316572076701023 ##LASTY=-0.012481169746680986 ##MINY=-4608.645648638957 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58919@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58845@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58771@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58697@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58623@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58549@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58475@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58401@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58327@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58253@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-6571@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6616@ $$ 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=22/04/04 ##TIME=18:45:05 ##TEMPERATURE=NA ##LONG DATE=2022/04/04 18:45:05 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=35 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (0.8748321533203116, 831.8252621827235) (0.8652191162109366, 834.8414044839429) (0.8748321533203116, 831.8252621827235) (0.8652191162109366, 834.8414044839429) (0.8748321533203116, 831.8252621827235) (0.8652191162109366, 834.8414044839429) (1.7751464843749996, 7.702384835893577) (1.7672424316406246, 26.016487442644433) (1.766067504882812, 44.85916230938063) (1.758163452148437, 110.572502676974) (1.7569885253906246, 122.95864516739516) (1.750259399414062, 107.32786274759675) (1.7490844726562496, 246.91819727678137) (1.747909545898437, 191.0298453019867) (1.7411804199218746, 180.46894256318294) (1.740005493164062, 319.2219201185662) (1.7388305664062496, 182.3173666550658) (1.732101440429687, 190.126252406593) (1.7309265136718746, 247.23804766352902) (1.729751586914062, 108.1759349897121) (1.7230224609374996, 122.54091809888538) (1.721847534179687, 110.91355221740221) (1.713943481445312, 44.760702450340254) (1.7127685546874996, 26.167304601846446) (1.704757690429687, 7.6759826014439385) (0.8748321533203116, 831.8252621827235) (0.8652191162109366, 834.8414044839429) (0.8748321533203116, 831.8252621827235) (0.8652191162109366, 834.8414044839429) (0.8748321533203116, 831.8252621827235) (0.8652191162109366, 834.8414044839429) (3.374755859375, 831.9592420316513) (3.3652496337890625, 833.2775775566024) (3.374755859375, 831.9592420316513) (3.3652496337890625, 833.2775775566024) ##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=18:45:05 ##TEMPERATURE=NA ##LONG DATE=2022/04/04 18:45:05 ##SOURCE REFERENCE=PMID 34487256 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=35 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (0.87, , <6>) (0.87, , <6>) (0.87, , <7>) (0.87, , <7>) (0.87, , <8>) (0.87, , <8>) (1.74, , <9>) (1.74, , <9>) (1.74, , <9>) (1.74, , <9>) (1.74, , <9>) (1.74, , <9>) (1.74, , <9>) (1.74, , <9>) (1.74, , <9>) (1.74, , <9>) (1.74, , <9>) (1.74, , <9>) (1.74, , <9>) (1.74, , <9>) (1.74, , <9>) (1.74, , <9>) (1.74, , <9>) (1.74, , <9>) (1.74, , <9>) (0.87, , <10>) (0.87, , <10>) (0.87, , <11>) (0.87, , <11>) (0.87, , <12>) (0.87, , <12>) (3.37, , <13>) (3.37, , <13>) (3.37, , <14>) (3.37, , <14>) ##END= ##END=