##TITLE=NP0000460, Submission ID 302, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##TITLE=Kaempferol ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##MOLFORM=C15 H10 O6 ##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 C 0 10 O 0 11 C 0 12 C 0 13 O 0 14 C 0 15 C 0 16 C 0 17 O 0 18 C 0 19 C 0 20 O 0 21 C 0 22 H 0 23 H 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 ##BONDLIST= 1 2 D 2 3 S 3 4 S 3 5 D 5 6 S 6 7 D 7 8 S 8 9 D 9 10 S 9 11 S 11 12 D 5 13 S 13 14 S 14 15 D 15 16 S 16 17 S 16 18 D 18 19 S 19 20 S 19 21 D 21 2 S 12 6 S 21 14 S 4 22 S 7 23 S 8 24 S 10 25 S 11 26 S 12 27 S 15 28 S 17 29 S 18 30 S 20 31 S ##$MOLFILE= RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 -2.1346 -2.4902 1.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 -1.4756 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -1.4240 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 -2.5189 1.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4363 -0.3208 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 -0.1858 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4392 0.9802 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7849 1.2057 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6648 0.2658 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0254 0.5523 -0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1742 -0.8880 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7885 -1.0927 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3067 0.6622 -0.3046 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 0.6381 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3401 1.6865 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7115 1.7162 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3869 2.8288 -1.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3992 0.6404 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7209 -0.4651 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4578 -1.5066 0.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3449 -0.4450 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 -3.3217 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 1.7272 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1601 2.1331 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5950 0.3063 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8528 -1.6343 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4729 -2.0221 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8153 2.5466 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8245 3.5959 -1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4917 0.6448 -0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2229 -2.3394 0.9778 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 2 0 9 10 1 0 9 11 1 0 11 12 2 0 5 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 2 1 0 12 6 1 0 21 14 1 0 4 22 1 0 7 23 1 0 8 24 1 0 10 25 1 0 11 26 1 0 12 27 1 0 15 28 1 0 17 29 1 0 18 30 1 0 20 31 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 REFERENCE=INTERNAL,TMS,29151.00,0.0 ##XUNITS=PPM ##FIRSTX=10.686921310727529 ##LASTX=-1.3256460313399439 ##MINX=-1.3256460313399439 ##MAXX=10.686921310727529 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-3527aJ%jKj%jJKk%%jJjKkJjJ%JkJJj%KkjJjJ%JkJJlLjKkjKjJj%%jJJlK%JlJJjKjjJ%KkkJKkJJ -3601A%jjJJ%jkLj%%kMl -3616a $$ 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=20 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (8.088348388671875, 737.4840028231094) (8.087387084960938, 750.625780856166) (8.072647094726562, 703.8853001591614) (8.071685791015625, 782.4358449673143) (6.9084014892578125, 744.3978810809521) (6.9073333740234375, 757.8155449372235) (6.8925933837890625, 769.3104906771415) (6.891632080078125, 716.9531028190944) (6.9094696044921875, 757.6480646800813) (6.9084014892578125, 744.4977955871889) (6.8915252685546875, 756.0088234172639) (6.89056396484375, 730.3843019352869) (8.08941650390625, 750.1070708147868) (8.088455200195312, 737.7220745470466) (8.071578979492188, 762.6856732520304) (8.070510864257812, 738.1009545058771) (6.3920745849609375, 1492.5599861931144) (6.387908935546875, 1491.5839482441722) (6.1820831298828125, 1491.5393425628345) (6.17791748046875, 1491.567938000689) ##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 17426744 ##.OBSERVE FREQUENCY=600 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=Methanol ##NPOINTS=20 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (8.08,
, <23>) (8.08,
, <23>) (8.08,
, <23>) (8.08,
, <23>) (6.9,
, <24>) (6.9,
, <24>) (6.9,
, <24>) (6.9,
, <24>) (6.9,
, <26>) (6.9,
, <26>) (6.9,
, <26>) (6.9,
, <26>) (8.08,
, <27>) (8.08,
, <27>) (8.08,
, <27>) (8.08,
, <27>) (6.39, , <28>) (6.39, , <28>) (6.18, , <30>) (6.18, , <30>) ##END= ##END=