##TITLE=NP0000052, Submission ID 446, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/01/17 ##TIME=18:57:13 ##LONG DATE=2022/01/17 18:57:13 ##TITLE=2-Hydroxybutyric acid ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/01/17 ##TIME=18:57:13 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/01/17 18:57:13 ##MOLFORM=C4 H8 O3 ##ATOMLIST= 1 C 0 2 C 0 3 C 0 4 O 0 5 C 0 6 O 0 7 O 0 8 H 0 9 H 0 10 H 0 11 H 0 12 H 0 13 H 0 14 H 0 15 H 0 ##BONDLIST= 1 2 S 2 3 S 3 4 S 3 5 S 5 6 D 5 7 S 1 8 S 1 9 S 1 10 S 2 11 S 2 12 S 3 13 S 4 14 S 7 15 S ##STEREOCENTER= 3 P 0 ##$MOLFILE= RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 1.4127 0.9109 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9176 -0.4154 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3513 -0.8331 -0.2273 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8167 -2.0514 0.2402 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3882 0.1944 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 -0.0815 0.6101 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1429 1.4958 -0.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1729 1.0524 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5287 0.9816 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 1.7264 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 -0.3965 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -1.2078 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 -0.9424 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 -2.6060 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8533 2.1726 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 6 4 14 1 0 7 15 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=22/01/17 ##TIME=18:57:13 ##TEMPERATURE=NA ##LONG DATE=2022/01/17 18:57:13 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58890.00,0 ##XUNITS=PPM ##FIRSTX=10.800733229966022 ##LASTX=-1.2187276670593352 ##MINX=-1.2187276670593352 ##MAXX=10.800733229966022 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=0.02958527549621155 ##LASTY=-0.0044095536891179685 ##MINY=-57.47689264478443 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58890@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58816@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58742@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58668@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58594@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58520@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58446@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58372@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58298@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-6460@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6534@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6608@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6645@ $$ 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=22/01/17 ##TIME=18:57:13 ##TEMPERATURE=NA ##LONG DATE=2022/01/17 18:57:13 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=41 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (0.9006805419921866, 5.263627907337209) (0.8899993896484366, 10.4900522308217) (0.8793182373046866, 5.263851029594777) (0.9006805419921866, 5.263627907337209) (0.8899993896484366, 10.4900522308217) (0.8793182373046866, 5.263851029594777) (0.9006805419921866, 5.263627907337209) (0.8899993896484366, 10.4900522308217) (0.8793182373046866, 5.263851029594777) (1.698135375976562, 0.6788693036089611) (1.689804077148437, 0.9649874315086935) (1.6879882812499996, 2.081718200948425) (1.679763793945312, 2.6480458272126612) (1.6779479980468746, 2.343753226947676) (1.672073364257812, 1.1903831143950816) (1.6702575683593746, 3.3144344753210158) (1.669723510742187, 3.291775004434872) (1.6679077148437496, 1.182049701495606) (1.662033081054687, 2.3535860220884675) (1.6602172851562496, 2.6466235198906776) (1.651992797851562, 2.0874467896727573) (1.6501770019531246, 0.9609607735430561) (1.6418457031249996, 0.677133341359534) (1.3981018066406246, 0.6794595460684778) (1.3897705078124996, 0.9765239880543912) (1.3880615234374996, 2.0982746494491358) (1.3797302246093746, 2.644577684269617) (1.3780212402343746, 2.363526283912081) (1.372146606445312, 1.1571484686443643) (1.3703308105468746, 3.224072829394055) (1.3696899414062496, 3.2530720403555238) (1.367874145507812, 1.1678053043251218) (1.3619995117187496, 2.3620782190364755) (1.3602905273437496, 2.638627444324048) (1.3519592285156246, 2.097044367970292) (1.350143432617187, 0.9459291033440231) (1.3419189453124996, 0.6784365540632423) (3.99725341796875, 5.3535895880131035) (3.992340087890625, 5.474058620115394) (3.987640380859375, 5.478143961740721) (3.98272705078125, 5.342254924683596) ##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=22/01/17 ##TIME=18:57:13 ##TEMPERATURE=NA ##LONG DATE=2022/01/17 18:57:13 ##SOURCE REFERENCE=PMID 26343146 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=41 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (0.89, , <8>) (0.89, , <8>) (0.89, , <8>) (0.89, , <9>) (0.89, , <9>) (0.89, , <9>) (0.89, , <10>) (0.89, , <10>) (0.89, , <10>) (1.67, , <11>) (1.67, , <11>) (1.67, , <11>) (1.67, , <11>) (1.67, , <11>) (1.67, , <11>) (1.67, , <11>) (1.67, , <11>) (1.67, , <11>) (1.67, , <11>) (1.67, , <11>) (1.67, , <11>) (1.67, , <11>) (1.67, , <11>) (1.37, , <12>) (1.37, , <12>) (1.37, , <12>) (1.37, , <12>) (1.37, , <12>) (1.37, , <12>) (1.37, , <12>) (1.37, , <12>) (1.37, , <12>) (1.37, , <12>) (1.37, , <12>) (1.37, , <12>) (1.37, , <12>) (1.37, , <12>) (3.99,
, <13>) (3.99,
, <13>) (3.99,
, <13>) (3.99,
, <13>) ##END= ##END=