##TITLE=NP0000618, Submission ID 298, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##TITLE=Myricetin ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##MOLFORM=C15 H10 O8 ##ATOMLIST= 1 O 0 2 C 0 3 C 0 4 O 0 5 C 0 6 C 0 7 C 0 8 C 0 9 O 0 10 C 0 11 O 0 12 C 0 13 O 0 14 C 0 15 O 0 16 C 0 17 C 0 18 C 0 19 O 0 20 C 0 21 C 0 22 O 0 23 C 0 24 H 0 25 H 0 26 H 0 27 H 0 28 H 0 29 H 0 30 H 0 31 H 0 32 H 0 33 H 0 ##BONDLIST= 1 2 D 2 3 S 3 4 S 3 5 D 5 6 S 6 7 D 7 8 S 8 9 S 8 10 D 10 11 S 10 12 S 12 13 S 12 14 D 5 15 S 15 16 S 16 17 D 17 18 S 18 19 S 18 20 D 20 21 S 21 22 S 21 23 D 23 2 S 14 6 S 23 16 S 4 24 S 7 25 S 9 26 S 11 27 S 13 28 S 14 29 S 17 30 S 19 31 S 20 32 S 22 33 S ##$MOLFILE= RDKit 3D 33 35 0 0 0 0 0 0 0 0999 V2000 2.0599 -2.3214 -1.9292 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 -1.4157 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2383 -1.2896 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 -2.1624 -1.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2504 -0.3127 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6681 -0.0970 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0038 0.9443 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2965 1.2799 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 2.3409 2.1845 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3154 0.5462 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6171 0.8396 1.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9901 -0.4946 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0380 -1.2130 -0.6792 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6833 -0.8239 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 0.4494 0.4266 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 0.3799 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 1.2897 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 1.1859 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8839 2.0604 1.5576 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6374 0.2357 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8466 -0.6588 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3873 -1.6312 -1.4686 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 -0.5750 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1675 -2.8574 -2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 1.5328 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4486 2.5838 2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9249 1.5475 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8377 -1.9691 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 -1.6395 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 2.0455 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1903 1.7692 2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7140 0.1553 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3779 -1.7245 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 5 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 2 1 0 14 6 1 0 23 16 1 0 4 24 1 0 7 25 1 0 9 26 1 0 11 27 1 0 13 28 1 0 14 29 1 0 17 30 1 0 19 31 1 0 20 32 1 0 22 33 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 ##TEMPERATURE=NA ##.OBSERVE FREQUENCY=600 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=Methanol ##.SHIFT 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-2998@%%%JjjJ%%%%%j%Kj%jJj%JKlKk%%Kj%%%JkK%jjJ%%JkJ%Jj%%JjJjjJJ%jJjjJ%Jj%%%%jJjJ -3072@JkJ%jJjKj%jJ%%%%%%%%%%%%jJjJJj%%%Jj%Jj%jKj%jJJjjJ%%%%JkJ%Jj%jKjJj%j%JjJJ%j -3146@%%%%j%J%%JjjJ%%jJ%JkJ%%%jJj%J%jJ%%%JkJ%%Jjj%J%jKjj%J%j%J%%%jJJj%%jJ%%%%%jJ -3220@jJ%%%jJ%%%%%jJ%%%%%Jjj%J%JkJJj%JjJj%JkJ%%jKjjJ%%%%%jJjJ%%%%jJ%%%j%J%%%%j%J -3294@%jJJj%%%%%%%JkJ%j%KkJ%%%JjjJj%JKlJJj%j%Jj%J%%%%%%jJ%%%%j%JjJ%%jKj%%%jJjJ%k -3368bK%%%jJ%j%J%%Jj%%Jj%%%%jJ%JjjJjJ%%Jj%%%JjjJ%Jj%%jJ%jJ%Jj%jJ%Jj%%%%jJJj%%%%j -3442aJ%%%%jKkJ%%%%%%%JkJ%%%%%%%%jJ%%%jJJj%JjjJ%%%%%%JjJj%%%%%%%%%%%%%%%%%%%J%jj -3516aJjJ%%%%JjjJ%%%jKj%%%jJ%%%%%%%JjjJ%%%jJ%%%%%%%%jKj%%%%%%jJJjjJ%%%%%%%%%jJ%% -3590@Jj%%%%Jj%JjjJ%%Jj%%%%%%%%%%%j -3619a $$ 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=Methanol ##NPOINTS=6 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (7.34002685546875, 1886.135172062427) (7.34002685546875, 1886.135172062427) (6.372100830078125, 941.7019476121741) (6.3679351806640625, 943.6257921157832) (6.1820831298828125, 942.37363135162) (6.17791748046875, 942.3916983149525) ##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 10694785 ##.OBSERVE FREQUENCY=600 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=Methanol ##NPOINTS=6 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (7.34, , <25>) (7.34, , <29>) (6.37, , <30>) (6.37, , <30>) (6.18, , <32>) (6.18, , <32>) ##END= ##END=