##TITLE=NP0001077, Submission ID 300, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##TITLE=Thiamine pyrophosphate ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##MOLFORM=C12 H19 N4 O7 P2 S+ ##ATOMLIST= 1 C 0 2 C 0 3 N 0 4 C 0 5 C 0 6 C 0 7 N 0 8 C 0 9 S 0 10 C 0 11 C 0 12 C 0 13 O 0 14 P 0 15 O 0 16 O 0 17 O 0 18 P 0 19 O 0 20 O 0 21 O 0 22 C 0 23 C 0 24 C 0 25 N 0 26 N 0 27 H 0 28 H 0 29 H 0 30 H 0 31 H 0 32 H 0 33 H 0 34 H 0 35 H 0 36 H 0 37 H 0 38 H 0 39 H 0 40 H 0 41 H 0 42 H 0 43 H 0 44 H 0 45 H 0 ##BONDLIST= 1 2 S 2 3 D 3 4 S 4 5 D 5 6 S 6 7 S 7 8 D 8 9 S 9 10 S 10 11 S 11 12 S 12 13 S 14 13 S 14 15 D 14 16 S 14 17 S 18 17 S 18 19 D 18 20 S 18 21 S 10 22 D 22 23 S 5 24 S 24 25 S 24 26 D 26 2 S 22 7 S 1 27 S 1 28 S 1 29 S 4 30 S 6 31 S 6 32 S 8 33 S 11 34 S 11 35 S 12 36 S 12 37 S 16 38 S 20 39 S 21 40 S 23 41 S 23 42 S 23 43 S 25 44 S 25 45 S ##CHARGE= +1 7 ##STEREOCENTER= 14 P 0 ##$MOLFILE= RDKit 3D 45 46 0 0 0 0 0 0 0 0999 V2000 -7.3762 1.3405 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0674 0.8094 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 1.3884 1.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 0.9728 1.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6786 -0.1129 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3812 -0.5136 1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 0.1664 0.8384 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.0241 1.4533 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 1.9766 0.3059 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5157 0.5614 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5467 0.2956 -1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 -0.4480 -1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3653 0.2934 -0.1889 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7262 -0.5681 0.3167 P 0 0 1 0 0 5 0 0 0 0 0 0 4.9244 -0.4471 1.8091 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4649 -2.2047 -0.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0405 0.0403 -0.5526 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9931 0.9536 0.4766 P 0 0 1 0 0 5 0 0 0 0 0 0 6.9132 0.3863 1.8579 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5934 0.8435 -0.0941 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5198 2.5807 0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4551 -0.2796 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 -1.7066 -0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2584 -0.6815 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6790 -1.8215 -0.8132 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4435 -0.2023 -0.6219 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9620 0.4916 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8990 1.7735 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1754 2.1080 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8809 1.4174 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 -0.3035 2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2879 -1.6097 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 1.9961 2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9138 1.3219 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 -0.1107 -2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -0.5523 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6091 -1.4657 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3353 -2.5405 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 -0.0800 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1344 3.0706 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -1.6262 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -2.3678 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 -2.1418 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4944 -1.7945 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4584 -2.6628 -0.2212 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 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 13 1 6 14 15 2 0 14 16 1 0 14 17 1 0 18 17 1 6 18 19 2 0 18 20 1 0 18 21 1 0 10 22 2 0 22 23 1 0 5 24 1 0 24 25 1 0 24 26 2 0 26 2 1 0 22 7 1 0 1 27 1 0 1 28 1 0 1 29 1 0 4 30 1 0 6 31 1 0 6 32 1 0 8 33 1 0 11 34 1 0 11 35 1 0 12 36 1 0 12 37 1 0 16 38 1 0 20 39 1 0 21 40 1 0 23 41 1 0 23 42 1 0 23 43 1 0 25 44 1 0 25 45 1 0 M CHG 1 7 1 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=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,29608.00,0.0 ##XUNITS=PPM ##FIRSTX=10.854460092896321 ##LASTX=-1.1581072491711524 ##MINX=-1.1581072491711524 ##MAXX=10.854460092896321 ##XFACTOR=0.0003666056502602544 ##NPOINTS=32768 ##YUNITS=ARBITRARY UNITS ##FIRSTY=1.7692802775500838 ##LASTY=0.20955699976124137 ##MINY=-0.6193332649933441 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 29608F%%%%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%% 29534D%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%%%% 29460A%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 29386@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 29312@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 29238@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 29164@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 29090@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-2182@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2256@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2330@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2404@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2478@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2552@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2626@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2700@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2774@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2848@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2922@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2996@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3070@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3144@%%%J%%%%%%%%%%% -3159A $$ 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=H2O ##NPOINTS=24 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (2.490036010742187, 827.6677639524938) (2.490036010742187, 827.6677639524938) (2.490036010742187, 827.6677639524938) (8.039962768554688, 828.1707515915045) (5.4499969482421875, 828.5177901837621) (5.4499969482421875, 828.5177901837621) (9.4100341796875, 828.1644916869518) (3.32135009765625, 210.36244255916162) (3.310028076171875, 416.9155376336789) (3.2985992431640625, 210.46427516137618) (3.32135009765625, 210.36244255916162) (3.310028076171875, 416.9155376336789) (3.2985992431640625, 210.46427516137618) (4.208099365234375, 105.93702005081823) (4.1960296630859375, 313.55440653354606) (4.1839599609375, 313.4529089370978) (4.1718902587890625, 105.83439997960538) (4.208099365234375, 105.93702005081823) (4.1960296630859375, 313.55440653354606) (4.1839599609375, 313.4529089370978) (4.1718902587890625, 105.83439997960538) (2.579971313476562, 827.6677639524936) (2.579971313476562, 827.6677639524936) (2.579971313476562, 827.6677639524936) ##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 15644336 ##.OBSERVE FREQUENCY=600 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=24 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (2.49, , <27>) (2.49, , <28>) (2.49, , <29>) (8.04, , <30>) (5.45, , <31>) (5.45, , <32>) (9.41, , <33>) (3.31, , <34>) (3.31, , <34>) (3.31, , <34>) (3.31, , <35>) (3.31, , <35>) (3.31, , <35>) (4.19, , <36>) (4.19, , <36>) (4.19, , <36>) (4.19, , <36>) (4.19, , <37>) (4.19, , <37>) (4.19, , <37>) (4.19, , <37>) (2.58, , <41>) (2.58, , <42>) (2.58, , <43>) ##END= ##END=