##TITLE=NP0000022, Submission ID 566, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/04/04 ##TIME=17:33:35 ##LONG DATE=2022/04/04 17:33:35 ##TITLE=Syringic acid ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/04/04 ##TIME=17:33:35 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/04/04 17:33:35 ##MOLFORM=C9 H10 O5 ##ATOMLIST= 1 C 0 2 O 0 3 C 0 4 C 0 5 C 0 6 C 0 7 O 0 8 O 0 9 C 0 10 C 0 11 O 0 12 C 0 13 C 0 14 O 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 ##BONDLIST= 1 2 S 2 3 S 3 4 D 4 5 S 5 6 S 6 7 D 6 8 S 5 9 D 9 10 S 10 11 S 11 12 S 10 13 D 13 14 S 13 3 S 1 15 S 1 16 S 1 17 S 4 18 S 8 19 S 9 20 S 12 21 S 12 22 S 12 23 S 14 24 S ##$MOLFILE= RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 -3.0843 -2.0976 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 -2.2938 -0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8411 -1.2028 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3251 0.0898 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 1.1757 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 2.5419 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2396 2.7128 -0.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1674 3.6192 0.0431 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8876 0.9602 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 -0.3311 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7283 -0.5733 0.2653 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6967 0.4445 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 -1.4059 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0217 -2.7183 0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2983 -1.3555 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5531 -3.0797 -0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5219 -1.7741 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 0.2456 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5056 4.5594 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 1.8329 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 1.3329 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7580 0.7315 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6995 0.1070 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 -3.5213 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 10 13 2 0 13 14 1 0 13 3 1 0 1 15 1 0 1 16 1 0 1 17 1 0 4 18 1 0 8 19 1 0 9 20 1 0 12 21 1 0 12 22 1 0 12 23 1 0 14 24 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=22/04/04 ##TIME=17:33:35 ##TEMPERATURE=NA ##LONG DATE=2022/04/04 17:33:35 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58952.00,0 ##XUNITS=PPM ##FIRSTX=10.812104353420903 ##LASTX=-1.2073565436044547 ##MINX=-1.2073565436044547 ##MAXX=10.812104353420903 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=-0.002969454999710718 ##LASTY=0.005901895882172492 ##MINY=-801.9248988116505 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58952@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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1526@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1451@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1376@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1301@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1226@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1151@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1076@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1001@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 926@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 850@%%%J%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 774@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 698@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 622@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 546@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 470@%%%J%%%%J%J%JJJ%%%j%jjj%j%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 394@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 318@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 242@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 166@%%%%%%%%%%%%%%%%J%%%%j%%%%J%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J 90B%%%%%%%%%%%J%%%%%%%%%%J%%%%%%%%J%%%%J%%%J%%J%J%JJJ%JKJKKKMMNOPPMJlmkjJLNOQRJ3 14I5J6K1K7L4M6N9P9J03J37J78K16K26J66K3j48k46k48k01j46j01p1n0l8l0k4j9j5j2rpomkk%J -22D8KMK%mpqonmkkkkjjjj%j%j%j%%j%%j%%%%j%%%%%%j%%%%%%%%j%%%%%%%%%%%%%%%%%j%%%%%% -97A%%%%%%%%%%%%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -173@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-3811@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3885@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3959@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4033@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4107@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4181@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4255@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4329@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4403@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4477@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4551@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4625@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4699@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4773@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4847@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4921@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4995@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5069@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5143@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5217@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5291@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5365@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5439@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5513@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5587@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5661@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5735@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5809@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5883@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5957@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6031@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6105@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6179@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6253@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6327@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6401@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6475@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6549@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6583@ $$ 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=22/04/04 ##TIME=17:33:35 ##TEMPERATURE=NA ##LONG DATE=2022/04/04 17:33:35 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=8 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (3.900054931640625, 377.7975765008397) (3.900054931640625, 377.7975765008397) (3.900054931640625, 377.7975765008397) (7.26995849609375, 379.5689153302602) (7.26995849609375, 379.5689153302602) (3.900054931640625, 377.7975765008397) (3.900054931640625, 377.7975765008397) (3.900054931640625, 377.7975765008397) ##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=22/04/04 ##TIME=17:33:35 ##TEMPERATURE=NA ##LONG DATE=2022/04/04 17:33:35 ##SOURCE REFERENCE=PMID 33666819 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=8 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (3.9, , <15>) (3.9, , <16>) (3.9, , <17>) (7.27, , <18>) (7.27, , <20>) (3.9, , <21>) (3.9, , <22>) (3.9, , <23>) ##END= ##END=