##TITLE=NP0001359, Submission ID 465, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/01/20 ##TIME=19:45:03 ##LONG DATE=2022/01/20 19:45:03 ##TITLE=Glycerol ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/01/20 ##TIME=19:45:03 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/01/20 19:45:03 ##MOLFORM=C3 H8 O3 ##ATOMLIST= 1 O 0 2 C 0 3 C 0 4 O 0 5 C 0 6 O 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 ##BONDLIST= 1 2 S 2 3 S 3 4 S 3 5 S 5 6 S 1 7 S 2 8 S 2 9 S 3 10 S 4 11 S 5 12 S 5 13 S 6 14 S ##$MOLFILE= RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 -1.6885 -1.1039 0.4377 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2912 0.2270 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 0.3687 -0.3171 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4677 1.6754 -0.4076 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1007 -0.4176 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2898 -0.3065 -0.2817 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7686 -1.5117 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1416 0.5665 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 0.8176 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0308 -0.1063 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 2.2624 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2096 0.0745 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 -1.4561 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 -1.0898 -0.9068 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 3 5 1 0 5 6 1 0 1 7 1 0 2 8 1 0 2 9 1 0 3 10 1 6 4 11 1 0 5 12 1 0 5 13 1 0 6 14 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=19:45:03 ##TEMPERATURE=NA ##LONG DATE=2022/01/20 19:45:03 ##.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=-0.0035190807119976266 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-6598@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6644@ $$ 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=19:45:03 ##TEMPERATURE=NA ##LONG DATE=2022/01/20 19:45:03 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=21 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (3.562957763671875, 4.997169629994829) (3.55377197265625, 5.028391797542816) (3.546295166015625, 5.055432617878855) (3.5370025634765625, 5.014826081179788) (3.6615447998046875, 5.03099938723019) (3.655242919921875, 5.058617690395803) (3.644775390625, 5.067287265515002) (3.6384735107421875, 5.044961427889487) (3.7950592041015625, 1.3095901747297403) (3.7875823974609375, 5.034089305287363) (3.779998779296875, 7.553311963314367) (3.77252197265625, 5.045865682479555) (3.7649383544921875, 1.3095368151662554) (3.562957763671875, 4.997169629994829) (3.55377197265625, 5.028391797542816) (3.546295166015625, 5.055432617878855) (3.5370025634765625, 5.014826081179788) (3.6615447998046875, 5.03099938723019) (3.655242919921875, 5.058617690395803) (3.644775390625, 5.067287265515002) (3.6384735107421875, 5.044961427889487) ##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=19:45:03 ##TEMPERATURE=NA ##LONG DATE=2022/01/20 19:45:03 ##SOURCE REFERENCE=PMID 19937397 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=21 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (3.55,
, <8>) (3.55,
, <8>) (3.55,
, <8>) (3.55,
, <8>) (3.65,
, <9>) (3.65,
, <9>) (3.65,
, <9>) (3.65,
, <9>) (3.78, , <10>) (3.78, , <10>) (3.78, , <10>) (3.78, , <10>) (3.78, , <10>) (3.55,
, <12>) (3.55,
, <12>) (3.55,
, <12>) (3.55,
, <12>) (3.65,
, <13>) (3.65,
, <13>) (3.65,
, <13>) (3.65,
, <13>) ##END= ##END=