##TITLE=NP0000018, Submission ID 550, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/02/17 ##TIME=17:15:49 ##LONG DATE=2022/02/17 17:15:49 ##TITLE=Trigonelline ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/02/17 ##TIME=17:15:49 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/02/17 17:15:49 ##MOLFORM=C7 H7 N O2 ##ATOMLIST= 1 C 0 2 N 0 3 C 0 4 C 0 5 C 0 6 C 0 7 C 0 8 O 0 9 O 0 10 C 0 11 H 0 12 H 0 13 H 0 14 H 0 15 H 0 16 H 0 17 H 0 ##BONDLIST= 1 2 S 2 3 D 3 4 S 4 5 D 5 6 S 6 7 S 7 8 D 7 9 S 6 10 D 10 2 S 1 11 S 1 12 S 1 13 S 3 14 S 4 15 S 5 16 S 10 17 S ##CHARGE= +1 2 -1 9 ##$MOLFILE= RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 -2.3855 -0.6448 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0483 -0.0739 -0.0268 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.9183 1.2258 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 1.7984 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 1.0659 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 -0.2798 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 -1.0966 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6367 -0.6132 0.2965 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 -2.4354 0.6739 O 0 0 0 0 0 1 0 0 0 0 0 0 0.0461 -0.8133 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0153 -0.2212 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2970 -1.7576 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8117 -0.5161 1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 1.8420 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 2.8636 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4575 1.5269 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1336 -1.8707 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 2 0 10 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 3 14 1 0 4 15 1 0 5 16 1 0 10 17 1 0 M CHG 2 2 1 9 -1 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=17:15:49 ##TEMPERATURE=NA ##LONG DATE=2022/02/17 17:15:49 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58930.00,0 ##XUNITS=PPM ##FIRSTX=10.80806943864659 ##LASTX=-1.2113914583787668 ##MINX=-1.2113914583787668 ##MAXX=10.80806943864659 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=0.0055766788772893825 ##LASTY=-0.034535265716850214 ##MINY=-22.423511863169516 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58930@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58856@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58782@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58708@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%j%%%%%%%%%%%%%%%%%% 58634@%%%%%%%%%%%%%%%%%%%%%%%%J%%j%%%J%%%%%%%%%%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%% 58560@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58486@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-3872@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3946@%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%%%%%%J%%%%%%%%%%%%%%%%%%%%%j%%%%J%%%%%%%%%% -4020@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4094@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%j%%%%%j%%%%%%%%%%%%%%%%%%%J -4168@%%%%%%%%%%%%%j%%%%J%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4242@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4316@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4390@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4464@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%J%%%%%%%%%j%%%%%%J%%%%%%%%%%j%%%%%% -4538a%%%%%%J%%%%%%%%%%%%%%%%%%J%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4612@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%%%j%J%%%%%%%j%%%%%%%%%%%%%J%%%%j%%%%%%%% -4686@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-5648@%%%%%%%%%%%%%%%%%%%j%%%%%%%%%%J%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5722@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5796@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5870@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5944@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6018@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%% -6092Aj%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6166@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6240@%%%%%%%%J%%%%%%%%%%%%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6314@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6388@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6462@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6536@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6605@ $$ 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=17:15:49 ##TEMPERATURE=NA ##LONG DATE=2022/02/17 17:15:49 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=14 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (4.430000305175781, 949.190837540425) (4.430000305175781, 949.190837540425) (4.430000305175781, 949.190837540425) (8.833465576171875, 948.4042319544827) (8.826522827148438, 948.656702845503) (8.088668823242188, 473.72206760583975) (8.081619262695312, 473.5954685390348) (8.078414916992188, 474.23246992037133) (8.071365356445312, 474.60676379168234) (8.836456298828125, 473.3195274521127) (8.833786010742188, 473.71897246499975) (8.826202392578125, 474.004155508202) (8.823532104492188, 472.9510165690538) (9.120040893554688, 1896.6390273570798) ##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=17:15:49 ##TEMPERATURE=NA ##LONG DATE=2022/02/17 17:15:49 ##SOURCE REFERENCE=PMID 32661875 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=14 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (4.43, , <11>) (4.43, , <12>) (4.43, , <13>) (8.83, , <14>) (8.83, , <14>) (8.08, , <15>) (8.08, , <15>) (8.08, , <15>) (8.08, , <15>) (8.83, , <16>) (8.83, , <16>) (8.83, , <16>) (8.83, , <16>) (9.12, , <17>) ##END= ##END=