##TITLE=NP0000303, Submission ID 288, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##TITLE=4-Heptanone ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##MOLFORM=C7 H14 O ##ATOMLIST= 1 C 0 2 C 0 3 C 0 4 C 0 5 O 0 6 C 0 7 C 0 8 C 0 9 H 0 10 H 0 11 H 0 12 H 0 13 H 0 14 H 0 15 H 0 16 H 0 17 H 0 18 H 0 19 H 0 20 H 0 21 H 0 22 H 0 ##BONDLIST= 1 2 S 2 3 S 3 4 S 4 5 D 4 6 S 6 7 S 7 8 S 1 9 S 1 10 S 1 11 S 2 12 S 2 13 S 3 14 S 3 15 S 6 16 S 6 17 S 7 18 S 7 19 S 8 20 S 8 21 S 8 22 S ##$MOLFILE= RDKit 3D 22 21 0 0 0 0 0 0 0 0999 V2000 -3.5439 -0.4426 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 -0.0857 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1697 -0.6373 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 -0.4057 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 -1.1660 -1.0959 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 0.6806 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 0.2307 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3117 -0.5120 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4584 -0.3942 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8387 -1.4747 -0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3279 0.2349 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1534 1.0264 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1061 -0.5386 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3598 -1.7242 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3544 -0.1136 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2841 1.4691 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5148 1.2179 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1718 -0.3464 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 1.1589 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 0.0059 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 -0.6959 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5803 -1.5105 0.4314 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 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 1 11 1 0 2 12 1 0 2 13 1 0 3 14 1 0 3 15 1 0 6 16 1 0 6 17 1 0 7 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 8 22 1 0 M END ##END= ##TITLE=Experimental spectrum ##JCAMP-DX=5.01 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=NMR SPECTRUM 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$$ 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 ##TEMPERATURE=NA ##.OBSERVE FREQUENCY=600 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=58 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (0.8748321533203116, 836.8872906441227) (0.8599853515624991, 1666.6666666666665) (0.8451385498046866, 837.7644707616068) (0.8748321533203116, 836.8872906441227) (0.8599853515624991, 1666.6666666666665) (0.8451385498046866, 837.7644707616068) (0.8748321533203116, 836.8872906441227) (0.8599853515624991, 1666.6666666666665) (0.8451385498046866, 837.7644707616068) (1.594528198242187, 54.21825586569407) (1.5796813964843746, 315.93091556281854) (1.564834594726562, 784.537832497447) (1.5499877929687496, 1044.5034055622723) (1.535140991210937, 784.3026752053431) (1.5202941894531246, 315.80624340419524) (1.505447387695312, 54.17290807556657) (1.594528198242187, 54.21825586569407) (1.5796813964843746, 315.93091556281854) (1.564834594726562, 784.537832497447) (1.5499877929687496, 1044.5034055622723) (1.535140991210937, 784.3026752053431) (1.5202941894531246, 315.80624340419524) (1.505447387695312, 54.17290807556657) (2.5245361328124996, 836.5750257258854) (2.5100097656249996, 1666.9585802862157) (2.495376586914062, 836.5268196536847) (2.5245361328124996, 836.5750257258854) (2.5100097656249996, 1666.9585802862157) (2.495376586914062, 836.5268196536847) (2.5245361328124996, 836.5750257258854) (2.5100097656249996, 1666.9585802862157) (2.495376586914062, 836.5268196536847) (2.5245361328124996, 836.5750257258854) (2.5100097656249996, 1666.9585802862157) (2.495376586914062, 836.5268196536847) (1.594528198242187, 54.21825586569407) (1.5796813964843746, 315.93091556281854) (1.564834594726562, 784.537832497447) (1.5499877929687496, 1044.5034055622723) (1.535140991210937, 784.3026752053431) (1.5202941894531246, 315.80624340419524) (1.505447387695312, 54.17290807556657) (1.594528198242187, 54.21825586569407) (1.5796813964843746, 315.93091556281854) (1.564834594726562, 784.537832497447) (1.5499877929687496, 1044.5034055622723) (1.535140991210937, 784.3026752053431) (1.5202941894531246, 315.80624340419524) (1.505447387695312, 54.17290807556657) (0.8748321533203116, 836.8872906441227) (0.8599853515624991, 1666.6666666666665) (0.8451385498046866, 837.7644707616068) (0.8748321533203116, 836.8872906441227) (0.8599853515624991, 1666.6666666666665) (0.8451385498046866, 837.7644707616068) (0.8748321533203116, 836.8872906441227) (0.8599853515624991, 1666.6666666666665) (0.8451385498046866, 837.7644707616068) ##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 ##TEMPERATURE=NA ##SOURCE REFERENCE=PMID 10431355 ##.OBSERVE FREQUENCY=600 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=58 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (0.86, , <9>) (0.86, , <9>) (0.86, , <9>) (0.86, , <10>) (0.86, , <10>) (0.86, , <10>) (0.86, , <11>) (0.86, , <11>) (0.86, , <11>) (1.55, , <12>) (1.55, , <12>) (1.55, , <12>) (1.55, , <12>) (1.55, , <12>) (1.55, , <12>) (1.55, , <12>) (1.55, , <13>) (1.55, , <13>) (1.55, , <13>) (1.55, , <13>) (1.55, , <13>) (1.55, , <13>) (1.55, , <13>) (2.51, , <14>) (2.51, , <14>) (2.51, , <14>) (2.51, , <15>) (2.51, , <15>) (2.51, , <15>) (2.51, , <16>) (2.51, , <16>) (2.51, , <16>) (2.51, , <17>) (2.51, , <17>) (2.51, , <17>) (1.55, , <18>) (1.55, , <18>) (1.55, , <18>) (1.55, , <18>) (1.55, , <18>) (1.55, , <18>) (1.55, , <18>) (1.55, , <19>) (1.55, , <19>) (1.55, , <19>) (1.55, , <19>) (1.55, , <19>) (1.55, , <19>) (1.55, , <19>) (0.86, , <20>) (0.86, , <20>) (0.86, , <20>) (0.86, , <21>) (0.86, , <21>) (0.86, , <21>) (0.86, , <22>) (0.86, , <22>) (0.86, , <22>) ##END= ##END=