##TITLE=NP0000124, Submission ID 552, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/02/17 ##TIME=17:55:41 ##LONG DATE=2022/02/17 17:55:41 ##TITLE=Citrulline ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/02/17 ##TIME=17:55:41 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/02/17 17:55:41 ##MOLFORM=C6 H13 N3 O3 ##ATOMLIST= 1 N 0 2 C 0 3 O 0 4 N 0 5 C 0 6 C 0 7 C 0 8 C 0 9 N 0 10 C 0 11 O 0 12 O 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 23 H 0 24 H 0 25 H 0 ##BONDLIST= 1 2 S 2 3 D 2 4 S 4 5 S 5 6 S 6 7 S 7 8 S 8 9 S 8 10 S 10 11 D 10 12 S 1 13 S 1 14 S 4 15 S 5 16 S 5 17 S 6 18 S 6 19 S 7 20 S 7 21 S 8 22 S 9 23 S 9 24 S 12 25 S ##STEREOCENTER= 8 M 0 ##$MOLFILE= RDKit 3D 25 24 0 0 0 0 0 0 0 0999 V2000 0.3193 1.0652 3.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 2.0078 2.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 3.1064 2.9979 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 1.7291 1.0992 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 1.4301 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9245 0.0705 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 -0.4185 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5939 -1.7907 -1.1827 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3569 -1.8154 -2.5865 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 -2.3527 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5537 -2.8770 -1.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 -2.2762 0.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 0.0453 3.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 1.3973 4.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 3.0001 0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 2.1217 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 1.7005 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0765 0.1116 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -0.6558 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 0.2221 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6591 -0.5944 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1376 -2.4963 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1928 -0.9235 -3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 -2.5868 -2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8806 -1.3821 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 1 13 1 0 1 14 1 0 4 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 8 22 1 1 9 23 1 0 9 24 1 0 12 25 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=17:55:41 ##TEMPERATURE=NA ##LONG DATE=2022/02/17 17:55:41 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58955.00,0 ##XUNITS=PPM ##FIRSTX=10.812654569071945 ##LASTX=-1.2068063279534123 ##MINX=-1.2068063279534123 ##MAXX=10.812654569071945 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=0.044595033338862174 ##LASTY=0.11762890298778844 ##MINY=-23342.321215090295 ##MAXY=10000.0 ##YFACTOR=0.7123728511945034 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 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-5864@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%j%%%%%%%%%J%%%%%%%%%%j%%%%%%% -5938@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6012@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6086@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6160@%%%%%%%%%%%%%%%%%%j%%J%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6234@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6308@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6382@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6456@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6530@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6580@ $$ 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=17:55:41 ##TEMPERATURE=NA ##LONG DATE=2022/02/17 17:55:41 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=32 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (3.1893310546875, 672.6994240276246) (3.1800384521484375, 1333.716094059314) (3.170745849609375, 671.8391625172436) (3.1893310546875, 672.6994240276246) (3.1800384521484375, 1333.716094059314) (3.170745849609375, 671.8391625172436) (1.578720092773437, 171.80061417321323) (1.5694274902343746, 661.9972729759926) (1.5600280761718746, 988.3865476058088) (1.5506286621093746, 664.8411792677422) (1.5412292480468746, 171.9466086874219) (1.578720092773437, 171.80061417321323) (1.5694274902343746, 661.9972729759926) (1.5600280761718746, 988.3865476058088) (1.5506286621093746, 664.8411792677422) (1.5412292480468746, 171.9466086874219) (1.8738403320312496, 170.02338665749502) (1.864974975585937, 372.91194728637186) (1.8644409179687496, 432.62480747710964) (1.855575561523437, 431.0272820512869) (1.8549880981445308, 364.03680110366116) (1.8461227416992183, 170.0702926940094) (1.8738403320312496, 170.02338665749502) (1.864974975585937, 372.91194728637186) (1.8644409179687496, 432.62480747710964) (1.855575561523437, 431.0272820512869) (1.8549880981445308, 364.03680110366116) (1.8461227416992183, 170.0702926940094) (3.7587432861328125, 672.9540485118158) (3.750518798828125, 894.0065934766251) (3.74945068359375, 881.8472287676834) (3.7412261962890625, 675.1313040182963) ##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=17:55:41 ##TEMPERATURE=NA ##LONG DATE=2022/02/17 17:55:41 ##SOURCE REFERENCE=PMID 35079870 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=32 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (3.18, , <16>) (3.18, , <16>) (3.18, , <16>) (3.18, , <17>) (3.18, , <17>) (3.18, , <17>) (1.56, , <18>) (1.56, , <18>) (1.56, , <18>) (1.56, , <18>) (1.56, , <18>) (1.56, , <19>) (1.56, , <19>) (1.56, , <19>) (1.56, , <19>) (1.56, , <19>) (1.86, , <20>) (1.86, , <20>) (1.86, , <20>) (1.86, , <20>) (1.86, , <20>) (1.86, , <20>) (1.86, , <21>) (1.86, , <21>) (1.86, , <21>) (1.86, , <21>) (1.86, , <21>) (1.86, , <21>) (3.75,
, <22>) (3.75,
, <22>) (3.75,
, <22>) (3.75,
, <22>) ##END= ##END=