##TITLE=NP0001193, Submission ID 393, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##TITLE=Cytidine ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##MOLFORM=C9 H13 N3 O5 ##ATOMLIST= 1 N 0 2 C 0 3 C 0 4 C 0 5 N 0 6 C 0 7 O 0 8 C 0 9 C 0 10 O 0 11 C 0 12 O 0 13 C 0 14 O 0 15 C 0 16 O 0 17 N 0 18 H 0 19 H 0 20 H 0 21 H 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 ##BONDLIST= 1 2 S 2 3 S 3 4 D 4 5 S 5 6 S 6 7 S 7 8 S 8 9 S 9 10 S 8 11 S 11 12 S 11 13 S 13 14 S 5 15 S 15 16 D 15 17 S 17 2 D 13 6 S 1 18 S 1 19 S 3 20 S 4 21 S 6 22 S 8 23 S 9 24 S 9 25 S 10 26 S 11 27 S 12 28 S 13 29 S 14 30 S ##STEREOCENTER= 6 P 0 8 P 0 11 P 0 13 M 0 ##$MOLFILE= RDKit 3D 30 31 0 0 0 0 0 0 0 0999 V2000 5.0159 0.9817 -0.9447 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 0.7618 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 -0.4426 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 -0.6432 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0526 0.2680 0.2298 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2629 -0.0662 0.6602 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1883 0.9311 0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4413 0.3906 0.5170 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2093 0.9249 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 2.3038 -0.6327 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3077 -1.1061 0.3246 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2118 -1.5957 -0.6115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8743 -1.1904 -0.1877 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2898 -2.4078 0.1087 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 1.4386 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 2.3091 -0.5027 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6982 1.6742 -0.7197 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4242 0.4112 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5987 1.7040 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0692 -1.2126 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 -1.6113 0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 -0.4628 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0016 0.6052 1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7567 0.5351 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2436 0.5045 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6293 2.6433 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3386 -1.6631 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -2.3987 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 -0.9332 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5626 -2.6537 1.0231 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 1 0 7 8 1 0 8 9 1 0 9 10 1 0 8 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 5 15 1 0 15 16 2 0 15 17 1 0 17 2 2 0 13 6 1 0 1 18 1 0 1 19 1 0 3 20 1 0 4 21 1 0 6 22 1 1 8 23 1 1 9 24 1 0 9 25 1 0 10 26 1 0 11 27 1 1 12 28 1 0 13 29 1 6 14 30 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=700 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58937.00,0.0 ##XUNITS=PPM ##FIRSTX=10.80935327516569 ##LASTX=-1.2101076218596694 ##MINX=-1.2101076218596694 ##MAXX=10.80935327516569 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=-0.08396822253193885 ##LASTY=0.013333206842552606 ##MINY=-121.61175391823423 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58937@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%% 58863@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58789@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58715@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58641@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58567@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%%%%%%%%%%%%%J%%%%%%%%%%%%% 58493@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58419@%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%%%J%%%%%%%%%%%%%J%%%%%%j%%%%%%%%%%%%%%%%%%% 58345@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58271@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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57309a%%J%j%J%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 57235@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%% 57161Aj%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%%%j%%%%%%J%%%%%j%%%%%%J%%%j%%%%%%%%% 57087@%%%%%%%%%%%%%%%j%J%%%%%%%%%%%%%%%j%%J%%%%%%%%%%%j%%%%%%J%%%%%%%%%%%%%%%J%% 57013Aj%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%%%%%%J%%%%%%%%%%%%%%%%%%%%%%%j%%%% 56939aJ%%%%%%%%%%%%%%%%jJ%%%%%%%%%%%j%%%J%%%%%%%%%%%%%%%Jj%%J%%j%%%%%%%%%%%%%%%% 56865@%%%%%%%%%%%%%%%%%%%%jJ%%%%%%%%%%%%%%j%%%%%%%%%%J%%%%%%%%%%%%%j%%%%%%J%%%%% 56791@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 56717@%%%%J%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 56643@J%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 56569@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 56495@%%%%%%%J%%%%%j%%%%%%%%%%j%%%%%%%%%%J%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-4937@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5011@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5085@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5159@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5233@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5307@%%%%%j%%%%%%%%%%%J%%%%%%%%%%j%%%%%%%%J%%%%j%%%%%J%%%%%%%%%%%%%%%j%%%%%%%%% -5381a%%%%%%%J%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%%%%%%%%%%%%%%%J%%%%%%%%%%%%%%%%%%%% -5455@%%%%%%%%%%%%%%jJ%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5529@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5603@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5677@%j%%%%%%%%%%%J%%%%%%%%j%%%%%%%%%%J%%%j%%%%%J%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5751@%%%%%%%%%%%%%%%%%%%%%%%j%%%%%J%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5825@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5899@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5973@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6047@%%%%%%%%%%%%%%J%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%% -6121A%j%%%%%%%%%%%%%%%J%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6195@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6269@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6343@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6417@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%%J%j%%%%%J%%% -6491@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6565@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6598@ $$ 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=700 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=27 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (6.0554046630859375, 698.9774433027914) (6.04461669921875, 698.4888811559333) (7.835418701171875, 699.296263086515) (7.82452392578125, 698.6123038222804) (5.902984619140625, 697.7746615594563) (5.8971099853515625, 699.3532721751833) (4.132904052734375, 179.39000051898242) (4.125213623046875, 365.81211786607156) (4.1225433349609375, 205.00179724846052) (4.117523193359375, 204.58634344293057) (4.11474609375, 364.2274151200547) (4.1070556640625, 179.4719585869855) (3.931243896484375, 359.7127546898006) (3.9270782470703125, 361.0772294581173) (3.9129791259765625, 358.9340900786716) (3.9088134765625, 360.03752850991316) (3.8224029541015625, 353.37109316134035) (3.815887451171875, 354.3638430259631) (3.8040313720703125, 354.46105749377995) (3.7976226806640625, 354.35219143023187) (4.208099365234375, 354.4224150528047) (4.199981689453125, 704.132968981923) (4.191864013671875, 355.54384177743975) (4.3066864013671875, 358.04319041627446) (4.3007049560546875, 428.18730331893954) (4.29931640625, 429.27117969173315) (4.2932281494140625, 356.5889175441976) ##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 33902254 ##.OBSERVE FREQUENCY=700 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=27 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (6.05, , <20>) (6.05, , <20>) (7.83, , <21>) (7.83, , <21>) (5.9, , <22>) (5.9, , <22>) (4.12,
, <23>) (4.12,
, <23>) (4.12,
, <23>) (4.12,
, <23>) (4.12,
, <23>) (4.12,
, <23>) (3.92,
, <24>) (3.92,
, <24>) (3.92,
, <24>) (3.92,
, <24>) (3.81,
, <25>) (3.81,
, <25>) (3.81,
, <25>) (3.81,
, <25>) (4.2, , <27>) (4.2, , <27>) (4.2, , <27>) (4.3,
, <29>) (4.3,
, <29>) (4.3,
, <29>) (4.3,
, <29>) ##END= ##END=