##TITLE=NP0001311, Submission ID 529, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/02/09 ##TIME=15:37:12 ##LONG DATE=2022/02/09 15:37:12 ##TITLE=Sucrose ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/02/09 ##TIME=15:37:12 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/02/09 15:37:12 ##MOLFORM=C12 H22 O11 ##ATOMLIST= 1 O 0 2 C 0 3 C 0 4 O 0 5 C 0 6 C 0 7 O 0 8 O 0 9 C 0 10 O 0 11 C 0 12 C 0 13 O 0 14 C 0 15 O 0 16 C 0 17 O 0 18 C 0 19 O 0 20 C 0 21 O 0 22 C 0 23 O 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 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= 13 12 S 12 11 S 11 10 S 10 9 S 9 8 S 5 8 S 5 6 S 6 7 S 5 4 S 4 3 S 3 2 S 2 1 S 3 22 S 22 23 S 22 20 S 20 21 S 9 18 S 18 19 S 18 16 S 16 17 S 16 14 S 14 15 S 14 11 S 20 5 S 13 35 S 12 33 S 12 34 S 11 32 S 9 31 S 6 28 S 6 29 S 7 30 S 3 27 S 2 25 S 2 26 S 1 24 S 22 44 S 23 45 S 20 42 S 21 43 S 18 40 S 19 41 S 16 38 S 17 39 S 14 36 S 15 37 S ##STEREOCENTER= 3 M 0 5 P 0 9 P 0 11 P 0 14 P 0 16 P 0 18 M 0 20 M 0 22 P 0 ##$MOLFILE= RDKit 3D 45 46 0 0 0 0 0 0 0 0999 V2000 5.7714 -0.3060 -1.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 -0.5118 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4973 -0.8454 -0.6306 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6208 -1.0517 0.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4487 -0.2970 0.1375 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5122 0.8287 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 1.7043 0.9172 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 -1.0938 0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8613 -0.6508 0.3568 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5714 -0.5503 1.5556 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5326 0.4366 1.3607 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2418 0.7920 2.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1753 1.7807 2.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5026 0.1761 0.2716 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6418 -0.4326 0.8289 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9669 -0.5941 -0.8938 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9742 -1.4627 -1.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7701 -1.4450 -0.5518 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1498 -1.9120 -1.6942 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 0.2203 -1.2443 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0707 1.5326 -1.3531 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 0.2679 -1.4938 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2409 0.0598 -2.8467 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5663 0.5958 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9298 0.3717 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3149 -1.3646 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6294 -1.7558 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 1.3261 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 0.3527 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7007 2.2280 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 0.3896 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9507 1.3630 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8175 -0.0910 2.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5576 1.1659 3.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8241 2.4546 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8585 1.1612 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 -0.7907 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 0.0376 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0469 -2.2624 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1798 -2.3487 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8533 -2.2887 -2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 -0.4049 -2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 1.6261 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4143 1.2693 -1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 0.3191 -3.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 12 11 1 0 11 10 1 0 10 9 1 0 9 8 1 0 5 8 1 6 5 6 1 0 6 7 1 0 5 4 1 0 4 3 1 0 3 2 1 0 2 1 1 0 3 22 1 0 22 23 1 0 22 20 1 0 20 21 1 0 9 18 1 0 18 19 1 0 18 16 1 0 16 17 1 0 16 14 1 0 14 15 1 0 14 11 1 0 20 5 1 0 13 35 1 0 12 33 1 0 12 34 1 0 11 32 1 6 9 31 1 6 6 28 1 0 6 29 1 0 7 30 1 0 3 27 1 6 2 25 1 0 2 26 1 0 1 24 1 0 22 44 1 1 23 45 1 0 20 42 1 6 21 43 1 0 18 40 1 1 19 41 1 0 16 38 1 6 17 39 1 0 14 36 1 6 15 37 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=22/02/09 ##TIME=15:37:12 ##TEMPERATURE=NA ##LONG DATE=2022/02/09 15:37:12 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58931.00,0 ##XUNITS=PPM ##FIRSTX=10.808252843863604 ##LASTX=-1.2112080531617542 ##MINX=-1.2112080531617542 ##MAXX=10.808252843863604 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=-0.0005167790999693385 ##LASTY=-0.00177587054261057 ##MINY=-217.74583076270204 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58931@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58857@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58783@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58709@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58635@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58561@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-4939@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5013@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5087@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5161@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5235@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5309@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5383@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5457@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5531@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5605@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5679@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5753@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5827@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5901@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5975@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6049@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6123@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6197@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6271@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6345@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6419@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6493@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6567@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6604@ $$ 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=22/02/09 ##TIME=15:37:12 ##TEMPERATURE=NA ##LONG DATE=2022/02/09 15:37:12 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=45 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (3.873779296875, 300.36395677905404) (3.8661956787109375, 301.1522273530538) (3.873779296875, 300.36395677905404) (3.8661956787109375, 301.1522273530538) (3.822296142578125, 76.76717936789285) (3.814605712890625, 164.5014552463411) (3.8130035400390625, 101.99310835396612) (3.8070220947265625, 101.20788079255342) (3.805419921875, 164.53559612150806) (3.7977294921875, 76.91455144709204) (5.4027862548828125, 298.6993439441259) (5.3972320556640625, 298.73042248626956) (3.69903564453125, 298.6806915039989) (3.6809844970703125, 299.2258579689027) (3.678955078125, 298.22002593829296) (3.6610107421875, 299.2275272706257) (3.8307342529296875, 77.21113618208416) (3.82464599609375, 102.12471411040102) (3.8230438232421875, 165.88745743068586) (3.81695556640625, 165.8894896015782) (3.8153533935546875, 102.12639566431723) (3.80926513671875, 77.2143252058703) (3.8961029052734375, 156.3041942082804) (3.8924713134765625, 158.83314463031374) (3.8875579833984375, 158.24189264129237) (3.8839263916015625, 156.6808858187907) (3.8860626220703125, 156.68029914714532) (3.882537841796875, 158.69687761027487) (3.8775177001953125, 159.01844808623818) (3.8738861083984375, 156.03967016042682) (4.0522613525390625, 150.40905173773854) (4.03997802734375, 299.5585181591674) (4.0276947021484375, 150.40893852051434) (4.2163238525390625, 298.7045272109657) (4.2037200927734375, 299.7185781719825) (3.559967041015625, 151.8220262364483) (3.5543060302734375, 152.33800872717367) (3.545654296875, 153.15326309643308) (3.54010009765625, 152.11987108420715) (3.793670654296875, 149.78751341764388) (3.779998779296875, 299.6268576905265) (3.766326904296875, 149.79565216497124) (3.4835968017578125, 150.19721894607656) (3.47003173828125, 299.04328341707753) (3.4564666748046875, 149.81443216170305) ##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=22/02/09 ##TIME=15:37:12 ##TEMPERATURE=NA ##LONG DATE=2022/02/09 15:37:12 ##SOURCE REFERENCE=PMID 34677151 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=45 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (3.87, , <25>) (3.87, , <25>) (3.87, , <26>) (3.87, , <26>) (3.81,
, <27>) (3.81,
, <27>) (3.81,
, <27>) (3.81,
, <27>) (3.81,
, <27>) (3.81,
, <27>) (5.4, , <28>) (5.4, , <28>) (3.69, , <29>) (3.69, , <29>) (3.67, , <30>) (3.67, , <30>) (3.82, , <32>) (3.82, , <32>) (3.82, , <32>) (3.82, , <32>) (3.82, , <32>) (3.82, , <32>) (3.89,
, <33>) (3.89,
, <33>) (3.89,
, <33>) (3.89,
, <33>) (3.88,
, <34>) (3.88,
, <34>) (3.88,
, <34>) (3.88,
, <34>) (4.04, , <36>) (4.04, , <36>) (4.04, , <36>) (4.21, , <38>) (4.21, , <38>) (3.55,
, <40>) (3.55,
, <40>) (3.55,
, <40>) (3.55,
, <40>) (3.78, , <42>) (3.78, , <42>) (3.78, , <42>) (3.47, , <44>) (3.47, , <44>) (3.47, , <44>) ##END= ##END=