##TITLE=NP0001364, Submission ID 407, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/01/09 ##TIME=17:50:49 ##LONG DATE=2022/01/09 17:50:49 ##TITLE=trans-Ferulic acid ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/01/09 ##TIME=17:50:49 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/01/09 17:50:49 ##MOLFORM=C10 H10 O4 ##ATOMLIST= 1 C 0 2 O 0 3 C 0 4 C 0 5 C 0 6 C 0 7 C 0 8 C 0 9 O 0 10 O 0 11 C 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 7 8 S 8 9 D 8 10 S 5 11 D 11 12 S 12 13 D 13 14 S 13 3 S 1 15 S 1 16 S 1 17 S 4 18 S 6 19 S 7 20 S 10 21 S 11 22 S 12 23 S 14 24 S ##STEREOPAIR= 6 7 M 0 ##$MOLFILE= RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 -2.9184 -0.8205 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8547 -0.5603 -0.2125 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 -0.2631 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 -0.1965 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6675 0.1019 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 0.1775 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1523 -0.0300 -1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4993 0.0653 -1.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6819 -0.1314 -3.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5514 0.3749 -1.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5747 0.3404 1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 0.2760 2.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7575 -0.0254 1.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9826 -0.0859 2.4783 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 -1.3656 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1111 0.1185 -2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 -1.4828 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 -0.3849 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 0.4193 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 -0.2722 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 1.1323 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 0.5732 2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7197 0.4634 3.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8535 -0.2984 2.0140 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 7 8 1 0 8 9 2 0 8 10 1 0 5 11 2 0 11 12 1 0 12 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 6 19 1 0 7 20 1 0 10 21 1 0 11 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=22/01/09 ##TIME=17:50:49 ##TEMPERATURE=NA ##LONG DATE=2022/01/09 17:50:49 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58933.00,0 ##XUNITS=PPM ##FIRSTX=10.808619654297633 ##LASTX=-1.2108412427277235 ##MINX=-1.2108412427277235 ##MAXX=10.808619654297633 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=-0.026386373955791933 ##LASTY=-0.012624614821086792 ##MINY=-20.747266795008183 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58933@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-6393@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6467@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6541@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6602@ $$ 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=22/01/09 ##TIME=17:50:49 ##TEMPERATURE=NA ##LONG DATE=2022/01/09 17:50:49 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=15 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (3.9099884033203125, 180.1448592521215) (3.9099884033203125, 180.1448592521215) (3.9099884033203125, 180.1448592521215) (7.2713470458984375, 89.79361930231599) (7.2686767578125, 89.93543105584207) (6.4014739990234375, 90.01378293342873) (6.3786163330078125, 90.00737189468838) (7.3414154052734375, 90.08348301410668) (7.3185577392578125, 90.09018289825569) (7.1472320556640625, 45.26031663900764) (7.1444549560546875, 45.10018518499337) (7.1354827880859375, 44.885102074590534) (7.1328125, 44.89760110620605) (6.945892333984375, 90.04737987164528) (6.93414306640625, 90.10211498452762) ##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=22/01/09 ##TIME=17:50:49 ##TEMPERATURE=NA ##LONG DATE=2022/01/09 17:50:49 ##SOURCE REFERENCE=PMID 34885978 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=15 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (3.91, , <15>) (3.91, , <16>) (3.91, , <17>) (7.27, , <18>) (7.27, , <18>) (6.39, , <19>) (6.39, , <19>) (7.33, , <20>) (7.33, , <20>) (7.14,
, <22>) (7.14,
, <22>) (7.14,
, <22>) (7.14,
, <22>) (6.94, , <23>) (6.94, , <23>) ##END= ##END=