##TITLE=NP0000818, Submission ID 469, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/01/23 ##TIME=17:18:47 ##LONG DATE=2022/01/23 17:18:47 ##TITLE=Ethanolamine ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/01/23 ##TIME=17:18:47 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/01/23 17:18:47 ##MOLFORM=C2 H7 N O ##ATOMLIST= 1 N 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 ##BONDLIST= 1 2 S 2 3 S 3 4 S 1 5 S 1 6 S 2 7 S 2 8 S 3 9 S 3 10 S 4 11 S ##$MOLFILE= RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 -1.3691 -0.4573 0.2609 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4664 0.6377 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9001 0.3006 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4725 -0.8023 0.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 -0.5256 -0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9218 -1.3613 0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3963 0.9937 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 1.4919 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5796 1.1705 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7814 0.1739 1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 -1.6218 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 1 5 1 0 1 6 1 0 2 7 1 0 2 8 1 0 3 9 1 0 3 10 1 0 4 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=22/01/23 ##TIME=17:18:47 ##TEMPERATURE=NA ##LONG DATE=2022/01/23 17:18:47 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58944.00,0 ##XUNITS=PPM ##FIRSTX=10.81063711168479 ##LASTX=-1.2088237853405674 ##MINX=-1.2088237853405674 ##MAXX=10.81063711168479 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=0.09305030996150701 ##LASTY=0.03307496176290334 ##MINY=-2927.1449396568514 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58944@%%%%%J%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-6488@%%%%%%%%%%%%%%%%J%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6562@%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6591@ $$ 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=22/01/23 ##TIME=17:18:47 ##TEMPERATURE=NA ##LONG DATE=2022/01/23 17:18:47 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=12 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (3.1475677490234375, 2527.8510638511966) (3.139984130859375, 5000.0) (3.1324005126953125, 2522.6808194767355) (3.1475677490234375, 2527.8510638511966) (3.139984130859375, 5000.0) (3.1324005126953125, 2522.6808194767355) (3.8275299072265625, 2519.5311023723275) (3.8200531005859375, 4973.494155042241) (3.812469482421875, 2519.605525531725) (3.8275299072265625, 2519.5311023723275) (3.8200531005859375, 4973.494155042241) (3.812469482421875, 2519.605525531725) ##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=22/01/23 ##TIME=17:18:47 ##TEMPERATURE=NA ##LONG DATE=2022/01/23 17:18:47 ##SOURCE REFERENCE=PMID 20938668 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=12 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (3.14, , <7>) (3.14, , <7>) (3.14, , <7>) (3.14, , <8>) (3.14, , <8>) (3.14, , <8>) (3.82, , <9>) (3.82, , <9>) (3.82, , <9>) (3.82, , <10>) (3.82, , <10>) (3.82, , <10>) ##END= ##END=