cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10018164
title: NMR data for rel-(4bR,10S,10aS)-3-bromo-7,9-dimethoxy-10-methyl-4b,5,10,10a-tetrahydro-11H-benzo[5,6]indeno[2,1-b]pyridin-11-one , 11H-benz[5,6]indeno[2,1-b]pyridin-11-one, 3-bromo-4b,5,10,10a-tetrahydro-7,9-dimethoxy-10-methyl-, (4bS,10R,10aR)- , InChI=1S/C19H18BrNO3/c1-9-16-10(4-12(23-2)7-15(16)24-3)5-13-14-6-11(20)8-21-18(14)19(22)17(9)13/h4,6-9,13,17H,5H2,1-3H3/t9-,13+,17+/m0/s1 (INChI), HXKFUZBVLCXSGX-VNQQYTOKSA-N (InChI Key), InChI=1/C19H18BrNO3/c1-9-16-10(4-12(23-2)7-15(16)24-3)5-13-14-6-11(20)8-21-18(14)19(22)17(9)13/h4,6-9,13,17H,5H2,1-3H3/t9-,13+,17+/m0/s1 (InChI with fixed H layer), O=C1c2ncc(Br)cc2C3Cc4cc(OC)cc(OC)c4C(C)C13 (SMILES), C([H])([H])([H])C1([H])C2=C(C([H])=C(C([H])=C2OC([H])([H])[H])OC([H])([H])[H])C([H])([H])C3([H])C4=C([H])C(=C([H])N=C4C(=O)C13[H])Br (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10019392
title: NMR data for 7-amino-2-methoxy-4-oxo-5-phenyl-3,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile , pyrido[2,3-d]pyrimidine-6-carbonitrile, 7-amino-3,4,5,8-tetrahydro-2-methoxy-4-oxo-5-phenyl- , InChI=1S/C15H13N5O2/c1-22-15-19-13-11(14(21)20-15)10(8-5-3-2-4-6-8)9(7-16)12(17)18-13/h2-6,10H,17H2,1H3,(H2,18,19,20,21) (INChI), SLSGOYDXTTZOSG-UHFFFAOYSA-N (InChI Key), InChI=1/C15H13N5O2/c1-22-15-19-13-11(14(21)20-15)10(8-5-3-2-4-6-8)9(7-16)12(17)18-13/h2-6,10H,17H2,1H3,(H2,18,19,20,21)/f/h18,20H (InChI with fixed H layer), N#CC1=C(N)NC=2N=C(OC)NC(=O)C2C1c3ccccc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019387
title: NMR data for 1,11-dihydro-3H-4,8-(metheno)-2,10-benzodithiacyclotridecine , 9H-4,8-metheno-3H-2,10-benzodithiacyclotridecin, 1,11-dihydro- , InChI=1S/C16H16S2/c1-2-7-16-12-18-10-14-5-3-4-13(8-14)9-17-11-15(16)6-1/h1-8H,9-12H2 (INChI), FYYOCZGMHLORMA-UHFFFAOYSA-N (InChI Key), InChI=1/C16H16S2/c1-2-7-16-12-18-10-14-5-3-4-13(8-14)9-17-11-15(16)6-1/h1-8H,9-12H2 (InChI with fixed H layer), S1Cc2cccc(c2)CSCc3ccccc3C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023256
title: NMR data for 2-benzyl-6-methoxyindan-1-one , 1H-inden-1-one, 2,3-dihydro-6-methoxy-2-(phenylmethyl)- , InChI=1S/C17H16O2/c1-19-15-8-7-13-10-14(17(18)16(13)11-15)9-12-5-3-2-4-6-12/h2-8,11,14H,9-10H2,1H3 (INChI), PJKADKDXTBJNLY-UHFFFAOYSA-N (InChI Key), InChI=1/C17H16O2/c1-19-15-8-7-13-10-14(17(18)16(13)11-15)9-12-5-3-2-4-6-12/h2-8,11,14H,9-10H2,1H3 (InChI with fixed H layer), O=C1c2cc(OC)ccc2CC1Cc3ccccc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017106
title: NMR data for 2-methylcycloheptanol , cycloheptanol, 2-methyl- , InChI=1S/C8H16O/c1-7-5-3-2-4-6-8(7)9/h7-9H,2-6H2,1H3 (INChI), CVEWSZALSLGZAU-UHFFFAOYSA-N (InChI Key), InChI=1/C8H16O/c1-7-5-3-2-4-6-8(7)9/h7-9H,2-6H2,1H3 (InChI with fixed H layer), OC1CCCCCC1C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023414
title: NMR data for 2-ethyl-2,3-dihydro-4H-thiochromen-4-one , 4H-1-benzothiopyran-4-one, 2-ethyl-2,3-dihydro- , InChI=1S/C11H12OS/c1-2-8-7-10(12)9-5-3-4-6-11(9)13-8/h3-6,8H,2,7H2,1H3 (INChI), TWLGLTREQVCPRA-UHFFFAOYSA-N (InChI Key), InChI=1/C11H12OS/c1-2-8-7-10(12)9-5-3-4-6-11(9)13-8/h3-6,8H,2,7H2,1H3 (InChI with fixed H layer), O=C1c2ccccc2SC(C1)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10017779
title: NMR data for N-ethyl-N'-(trimethylsilyl)carbodiimide , silanamine, N-(ethylcarbonimidoyl)-1,1,1-trimethyl- , InChI=1S/C6H14N2Si/c1-5-7-6-8-9(2,3)4/h5H2,1-4H3 (INChI), ZDSPDIBXKMLKRV-UHFFFAOYSA-N (InChI Key), InChI=1/C6H14N2Si/c1-5-7-6-8-9(2,3)4/h5H2,1-4H3 (InChI with fixed H layer), C(=NCC)=N[Si](C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022424
title: NMR data for 6-{4-[(E)-(4-methoxyphenyl)diazenyl]phenoxy}hexyl acrylate , 2-propenoic acid, 6-[4-[(E)-(4-methoxyphenyl)azo]phenoxy]hexyl ester , InChI=1S/C22H26N2O4/c1-3-22(25)28-17-7-5-4-6-16-27-21-14-10-19(11-15-21)24-23-18-8-12-20(26-2)13-9-18/h3,8-15H,1,4-7,16-17H2,2H3/b24-23+ (INChI), WSSCBDLROFULNH-WCWDXBQESA-N (InChI Key), InChI=1/C22H26N2O4/c1-3-22(25)28-17-7-5-4-6-16-27-21-14-10-19(11-15-21)24-23-18-8-12-20(26-2)13-9-18/h3,8-15H,1,4-7,16-17H2,2H3/b24-23+ (InChI with fixed H layer), O=C(OCCCCCCOc1ccc(N=Nc2ccc(OC)cc2)cc1)C=C (SMILES), C([H])([H])=C([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC1=C([H])C([H])=C(C([H])=C1[H])N=NC2=C([H])C([H])=C(C([H])=C2[H])OC([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016313
title: NMR data for 6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol , 6H-dibenzo[b,d]pyran-1-ol, 6a,7,10,10a-tetrahydro-6,6,9-trimethyl-3-pentyl- , InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3 (INChI), HCAWPGARWVBULJ-UHFFFAOYSA-N (InChI Key), InChI=1/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3 (InChI with fixed H layer), Oc1cc(cc2OC(C)(C)C3CC=C(C)CC3c12)CCCCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10022932
title: NMR data for methyl 4-acetyl-3,3,7-trimethyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate , 2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylic acid, 4-acetyl-3,3,7-trimethyl-, methyl ester , InChI=1S/C11H17NO5/c1-6(13)12-8-7(16-10(12,2)3)11(4,17-8)9(14)15-5/h7-8H,1-5H3 (INChI), WXGZZWCWQQWPSJ-UHFFFAOYSA-N (InChI Key), InChI=1/C11H17NO5/c1-6(13)12-8-7(16-10(12,2)3)11(4,17-8)9(14)15-5/h7-8H,1-5H3 (InChI with fixed H layer), O=C(OC)C1(OC2N(C(=O)C)C(OC21)(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021612
title: NMR data for 2-(6,6-dimethylbicyclo[3.1.1]hept-2-yl)-2,3-dihydrochromeno[3,4-c]pyrrol-1(4H)-one , [1]benzopyrano[3,4-c]pyrrol-1(4H)-one, 2-(6,6-dimethylbicyclo[3.1.1]hept-2-yl)-2,3-dihydro- , InChI=1S/C20H23NO2/c1-20(2)13-7-8-16(15(20)9-13)21-10-12-11-23-17-6-4-3-5-14(17)18(12)19(21)22/h3-6,13,15-16H,7-11H2,1-2H3 (INChI), SRWYHWWKFINPFI-UHFFFAOYSA-N (InChI Key), InChI=1/C20H23NO2/c1-20(2)13-7-8-16(15(20)9-13)21-10-12-11-23-17-6-4-3-5-14(17)18(12)19(21)22/h3-6,13,15-16H,7-11H2,1-2H3 (InChI with fixed H layer), O=C1C=2c3ccccc3OCC2CN1C4CCC5CC4C5(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018574
title: NMR data for tert-butyl (2-amino-1-methyl-2-thioxoethyl)carbamate , carbamic acid, (2-amino-1-methyl-2-thioxoethyl)-, 1,1-dimethylethyl ester , InChI=1S/C8H16N2O2S/c1-5(6(9)13)10-7(11)12-8(2,3)4/h5H,1-4H3,(H2,9,13)(H,10,11) (INChI), WNBYIVHXPVFKHC-UHFFFAOYSA-N (InChI Key), InChI=1/C8H16N2O2S/c1-5(6(9)13)10-7(11)12-8(2,3)4/h5H,1-4H3,(H2,9,13)(H,10,11)/f/h10H,9H2 (InChI with fixed H layer), O=C(OC(C)(C)C)NC(C(=S)N)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022987
title: NMR data for rel-(2R,6S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid , 4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-amino-3,3-dimethyl-7-oxo-, (2S,6R)- , InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6?/m1/s1 (INChI), NGHVIOIJCVXTGV-SDKNWNMFSA-N (InChI Key), InChI=1/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6?/m1/s1/f/h12H (InChI with fixed H layer), O=C(O)C1N2C(=O)C(N)C2SC1(C)C (SMILES), C([H])([H])([H])C1(C([H])([H])[H])C([H])(C(=O)O[H])N2C(=O)C([H])(C2([H])S1)N([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10021599
title: NMR data for (19E,28E)-6,7,8,9,10,11,12,13-octahydro-21,24-etheno-23,27-(metheno)dibenzo[k,x][1,10]dioxacyclopentacosine , 21,24-etheno-23,27-metheno-27H-dibenzo[k,x][1,10]dioxacyclopentacosin, 6,7,8,9,10,11,12,13-octahydro-, (19E,28E)- , InChI=1S/C34H34O2/c1-2-4-10-24-36-34-14-8-6-12-31(34)22-18-28-16-20-29-19-15-27(25-32(29)26-28)17-21-30-11-5-7-13-33(30)35-23-9-3-1/h5-8,11-22,25-26H,1-4,9-10,23-24H2/b21-17+,22-18+ (INChI), OEVDCAFGZJJHGP-KSTNYAOJSA-N (InChI Key), InChI=1/C34H34O2/c1-2-4-10-24-36-34-14-8-6-12-31(34)22-18-28-16-20-29-19-15-27(25-32(29)26-28)17-21-30-11-5-7-13-33(30)35-23-9-3-1/h5-8,11-22,25-26H,1-4,9-10,23-24H2/b21-17+,22-18+ (InChI with fixed H layer), O1c2ccccc2C=Cc3ccc4ccc(C=Cc5ccccc5OCCCCCCCC1)cc4c3 (SMILES), C1([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC2=C(C([H])=C([H])C([H])=C2[H])C([H])=C([H])C3=C([H])C([H])=C4C([H])=C([H])C(=C([H])C4=C3[H])C([H])=C([H])C5=C(C([H])=C([H])C([H])=C5[H])OC([H])([H])C([H])([H])C1([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10022944
title: NMR data for 4-benzyl-3-pent-3-enoyl-1,3-oxazolidin-2-one , 2-oxazolidinone, 3-(1-oxo-3-pentenyl)-4-(phenylmethyl)- , InChI=1S/C15H17NO3/c1-2-3-9-14(17)16-13(11-19-15(16)18)10-12-7-5-4-6-8-12/h2-8,13H,9-11H2,1H3/b3-2+ (INChI), SYHSTELEIXYWBC-NSCUHMNNSA-N (InChI Key), InChI=1/C15H17NO3/c1-2-3-9-14(17)16-13(11-19-15(16)18)10-12-7-5-4-6-8-12/h2-8,13H,9-11H2,1H3/b3-2+ (InChI with fixed H layer), O=C1OCC(N1C(=O)CC=CC)Cc2ccccc2 (SMILES), C([H])([H])([H])C([H])=C([H])C([H])([H])C(=O)N1C([H])(C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])OC1=O (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023786
title: NMR data for methyl 2-benzoyl-2-chloro-2H-azirene-3-carboxylate , 2H-azirine-3-carboxylic acid, 2-benzoyl-2-chloro-, methyl ester , InChI=1S/C11H8ClNO3/c1-16-10(15)8-11(12,13-8)9(14)7-5-3-2-4-6-7/h2-6H,1H3 (INChI), GTAVGBWIGRRWEM-UHFFFAOYSA-N (InChI Key), InChI=1/C11H8ClNO3/c1-16-10(15)8-11(12,13-8)9(14)7-5-3-2-4-6-7/h2-6H,1H3 (InChI with fixed H layer), O=C(OC)C1=NC1(Cl)C(=O)c2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018166
title: NMR data for 4-hydroxy-7H-pyrido[2,3,4-kl]acridine-6-carbaldehyde , 7H-pyrido[2,3,4-kl]acridine-6-carboxaldehyde, 4-hydroxy- , InChI=1S/C16H10N2O2/c19-8-9-7-13(20)16-14-11(5-6-17-16)10-3-1-2-4-12(10)18-15(9)14/h1-8,18,20H (INChI), YKIJUADOHYRDSQ-UHFFFAOYSA-N (InChI Key), InChI=1/C16H10N2O2/c19-8-9-7-13(20)16-14-11(5-6-17-16)10-3-1-2-4-12(10)18-15(9)14/h1-8,18,20H (InChI with fixed H layer), O=Cc1cc(O)c2nccc3-c4ccccc4Nc1c23 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019085
title: NMR data for 4,5-dihydro-3H-isoxazolo[3,4,5-ef][1,4]benzoxazepine , 3H-isoxazolo[3,4,5-ef][1,4]benzoxazepine, 4,5-dihydro- , InChI=1S/C9H8N2O2/c1-2-6-8-7(3-1)13-11-9(8)10-4-5-12-6/h1-3H,4-5H2,(H,10,11) (INChI), SJSCABKWJCKYIC-UHFFFAOYSA-N (InChI Key), InChI=1/C9H8N2O2/c1-2-6-8-7(3-1)13-11-9(8)10-4-5-12-6/h1-3H,4-5H2,(H,10,11)/f/h10H (InChI with fixed H layer), n1oc2cccc3OCCNc1c23 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022998
title: NMR data for 2,2,3-trimethyl-5-phenylimidazolidin-4-one , 4-imidazolidinone, 2,2,3-trimethyl-5-phenyl- , InChI=1S/C12H16N2O/c1-12(2)13-10(11(15)14(12)3)9-7-5-4-6-8-9/h4-8,10,13H,1-3H3 (INChI), GBBKSKGUQMLIHN-UHFFFAOYSA-N (InChI Key), InChI=1/C12H16N2O/c1-12(2)13-10(11(15)14(12)3)9-7-5-4-6-8-9/h4-8,10,13H,1-3H3 (InChI with fixed H layer), O=C1N(C)C(NC1c2ccccc2)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018841
title: NMR data for rel-(3aR,4S,7R,7aS)-1-methylene-3a,4,7,7a-tetrahydro-1H-4,7-methanoindene , 4,7-methano-1H-indene, 3a,4,7,7a-tetrahydro-1-methylene-, (3aR,4S,7R,7aS)- , InChI=1S/C11H12/c1-7-2-5-10-8-3-4-9(6-8)11(7)10/h2-5,8-11H,1,6H2/t8-,9+,10-,11+/m1/s1 (INChI), ULPWCSIMYDTMMM-YTWAJWBKSA-N (InChI Key), InChI=1/C11H12/c1-7-2-5-10-8-3-4-9(6-8)11(7)10/h2-5,8-11H,1,6H2/t8-,9+,10-,11+/m1/s1 (InChI with fixed H layer), C=C1C=CC2C3C=CC(C3)C12 (SMILES), C([H])([H])=C1C([H])=C([H])C2([H])C3([H])C([H])=C([H])C([H])(C3([H])[H])C12[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10019009
title: NMR data for N-(6-phenyloctahydro-2H-5,8-methano-3,1-benzoxazin-2-ylidene)aniline , benzenamine, N-(octahydro-6-phenyl-5,8-methano-2H-3,1-benzoxazin-2-ylidene)- , InChI=1S/C21H22N2O/c1-3-7-14(8-4-1)17-11-15-12-18(17)19-13-24-21(23-20(15)19)22-16-9-5-2-6-10-16/h1-10,15,17-20H,11-13H2,(H,22,23) (INChI), POLXHHWCIWRMCK-UHFFFAOYSA-N (InChI Key), InChI=1/C21H22N2O/c1-3-7-14(8-4-1)17-11-15-12-18(17)19-13-24-21(23-20(15)19)22-16-9-5-2-6-10-16/h1-10,15,17-20H,11-13H2,(H,22,23)/f/h23H (InChI with fixed H layer), N(c1ccccc1)=C2OCC3C(N2)C4CC(c5ccccc5)C3C4 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018445
title: NMR data for N-{2-[ethanethioyl(methyl)amino]cyclohexyl}-N-methylacetamide , acetamide, N-methyl-N-[2-[methyl(1-thioxoethyl)amino]cyclohexyl]- , InChI=1S/C12H22N2OS/c1-9(15)13(3)11-7-5-6-8-12(11)14(4)10(2)16/h11-12H,5-8H2,1-4H3 (INChI), MXFUVTMEHYYFRZ-UHFFFAOYSA-N (InChI Key), InChI=1/C12H22N2OS/c1-9(15)13(3)11-7-5-6-8-12(11)14(4)10(2)16/h11-12H,5-8H2,1-4H3 (InChI with fixed H layer), O=C(N(C)C1CCCCC1N(C(=S)C)C)C (SMILES)
DOI: 10.6084/m9.figshare.14252960
title: Table S1

description: Table S1. Summary data table showing the contribution of carbohydrate-active enzymes (CAZymes) and transporters (TPs) to the principal component analysis (PCA) axis 1 (depth) and axis 2 (sampling date). Individual open reading frames (ORFs) were summarized over CAZyme family level (cazy_id) for CAZymes, and at the PFAM level or transporter classification (TC) number for transporters.
DOI: 10.6084/m9.figshare.14252960.v1
title: Table S1

description: Table S1. Summary data table showing the contribution of carbohydrate-active enzymes (CAZymes) and transporters (TPs) to the principal component analysis (PCA) axis 1 (depth) and axis 2 (sampling date). Individual open reading frames (ORFs) were summarized over CAZyme family level (cazy_id) for CAZymes, and at the PFAM level or transporter classification (TC) number for transporters.
DOI: 10.18716/nmrshiftdb2/10018362
title: NMR data for ethyl [cyano(tetrahydropyrimidin-2(1H)-ylidene)methyl]phenylphosphinate , phosphinic acid, [cyano(tetrahydro-2(1H)-pyrimidinylidene)methyl]phenyl-, ethyl ester , InChI=1S/C14H18N3O2P/c1-2-19-20(18,12-7-4-3-5-8-12)13(11-15)14-16-9-6-10-17-14/h3-5,7-8,16-17H,2,6,9-10H2,1H3 (INChI), KSDQXORUBVSWLB-UHFFFAOYSA-N (InChI Key), InChI=1/C14H18N3O2P/c1-2-19-20(18,12-7-4-3-5-8-12)13(11-15)14-16-9-6-10-17-14/h3-5,7-8,16-17H,2,6,9-10H2,1H3 (InChI with fixed H layer), N#CC(=C1NCCCN1)P(=O)(OCC)c2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017803
title: NMR data for (4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)acetic acid , 3-furanacetic acid, 2,5-dihydro-4-hydroxy-2-oxo- , InChI=1S/C6H6O5/c7-4-2-11-6(10)3(4)1-5(8)9/h7H,1-2H2,(H,8,9) (INChI), VLQJVYKNWHIXOY-UHFFFAOYSA-N (InChI Key), InChI=1/C6H6O5/c7-4-2-11-6(10)3(4)1-5(8)9/h7H,1-2H2,(H,8,9)/f/h8H (InChI with fixed H layer), O=C(O)CC=1C(=O)OCC1O (SMILES)
DOI: 10.18716/nmrshiftdb2/10018460
title: NMR data for methyl (3Z)-6-tert-butyl-3-(1-cyano-2-methoxy-2-oxoethylidene)-2-hydroxyindoline-1-carboxylate , 1H-indole-1-carboxylic acid, 3-(1-cyano-2-methoxy-2-oxoethylidene)-6-(1,1-dimethylethyl)-2,3-dihydro-2-hydroxy-, methyl ester, (3Z)- , InChI=1S/C18H20N2O5/c1-18(2,3)10-6-7-11-13(8-10)20(17(23)25-5)15(21)14(11)12(9-19)16(22)24-4/h6-8,15,21H,1-5H3/b14-12- (INChI), WVLJERNTCQTMJZ-OWBHPGMISA-N (InChI Key), InChI=1/C18H20N2O5/c1-18(2,3)10-6-7-11-13(8-10)20(17(23)25-5)15(21)14(11)12(9-19)16(22)24-4/h6-8,15,21H,1-5H3/b14-12- (InChI with fixed H layer), N#CC(C(=O)OC)=C1c2ccc(cc2N(C(=O)OC)C1O)C(C)(C)C (SMILES), C([H])([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1=C([H])C([H])=C2C(=C1[H])N(C([H])(C2=C(C#N)C(=O)OC([H])([H])[H])O[H])C(=O)OC([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10019224
title: NMR data for 7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methylbut-2-enoate , 2-butenoic acid, 2-methyl-, (1R)-2,3,5,7a-tetrahydro-7-(hydroxymethyl)-1H-pyrrolizin-1-yl ester, (2Z)- , InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12?/m1/s1 (INChI), TYGYPIIOOQNWBU-IRMUOFTFSA-N (InChI Key), InChI=1/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12?/m1/s1 (InChI with fixed H layer), O=C(OC1CCN2CC=C(CO)C21)C(=CC)C (SMILES), C([H])([H])([H])C([H])=C(C([H])([H])[H])C(=O)OC1([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])=C(C([H])([H])O[H])C12[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016856
title: NMR data for diethyl 2,3-dihydroxysuccinate , butanedioic acid, 2,3-dihydroxy-, diethyl ester , InChI=1S/C8H14O6/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6,9-10H,3-4H2,1-2H3 (INChI), YSAVZVORKRDODB-UHFFFAOYSA-N (InChI Key), InChI=1/C8H14O6/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6,9-10H,3-4H2,1-2H3 (InChI with fixed H layer), O=C(OCC)C(O)C(O)C(=O)OCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10017818
title: NMR data for 2-phenyl-2H-azirene , 2H-azirine, 2-phenyl- , InChI=1S/C8H7N/c1-2-4-7(5-3-1)8-6-9-8/h1-6,8H (INChI), WROCIVNBWVYABM-UHFFFAOYSA-N (InChI Key), InChI=1/C8H7N/c1-2-4-7(5-3-1)8-6-9-8/h1-6,8H (InChI with fixed H layer), N1=CC1c2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018003
title: NMR data for 14-acetyl-12-hydroxypodocarpa-8,11,13-trien-7-one , 9(1H)-phenanthrenone, 8-acetyl-2,3,4,4a,10,10a-hexahydro-6-hydroxy-1,1,4a-trimethyl- , InChI=1S/C19H24O3/c1-11(20)13-8-12(21)9-14-17(13)15(22)10-16-18(2,3)6-5-7-19(14,16)4/h8-9,16,21H,5-7,10H2,1-4H3 (INChI), UHNLEGMDPBYKCQ-UHFFFAOYSA-N (InChI Key), InChI=1/C19H24O3/c1-11(20)13-8-12(21)9-14-17(13)15(22)10-16-18(2,3)6-5-7-19(14,16)4/h8-9,16,21H,5-7,10H2,1-4H3 (InChI with fixed H layer), O=C(c1cc(O)cc2c1C(=O)CC3C2(C)CCCC3(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023260
title: NMR data for 6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethylindan-1-one , 1H-inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl- , InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3 (INChI), LGXRGPOUGZXSEB-UHFFFAOYSA-N (InChI Key), InChI=1/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3 (InChI with fixed H layer), O=C1c2c(cc(c(c2C)CCO)C)CC1CO (SMILES)
DOI: 10.18716/nmrshiftdb2/10017637
title: NMR data for rel-(1R,7R)-4-(3-furyl)-1,7-dimethyloctahydro-2H-quinolizine , 2H-quinolizine, 4-(3-furanyl)octahydro-1,7-dimethyl-, (1R,7R)- , InChI=1S/C15H23NO/c1-11-3-5-14-12(2)4-6-15(16(14)9-11)13-7-8-17-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12-,14?,15?/m1/s1 (INChI), VACYOTYBTLYIEB-HGWMRPEMSA-N (InChI Key), InChI=1/C15H23NO/c1-11-3-5-14-12(2)4-6-15(16(14)9-11)13-7-8-17-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12-,14?,15?/m1/s1 (InChI with fixed H layer), o1ccc(c1)C2N3CC(C)CCC3C(C)CC2 (SMILES), C([H])([H])([H])C1([H])C([H])([H])C([H])([H])C2([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C3=C([H])OC([H])=C3[H])N2C1([H])[H] (chiral SMILES)
DOI: 10.6084/m9.figshare.14198510
title: TableS2

description: Summary statistics (coefficients and model performance) of the linear regression models between order transcription in mesocosms and the field. Abbreviation: id = DOM active gene systems.
DOI: 10.18716/nmrshiftdb2/10017108
title: NMR data for rel-(1R,2S)-2-bromocyclooctanol , cyclooctanol, 2-bromo-, (1R,2S)- , InChI=1S/C8H15BrO/c9-7-5-3-1-2-4-6-8(7)10/h7-8,10H,1-6H2 (INChI), CXAFIOJBOMUBDV-UHFFFAOYSA-N (InChI Key), InChI=1/C8H15BrO/c9-7-5-3-1-2-4-6-8(7)10/h7-8,10H,1-6H2 (InChI with fixed H layer), BrC1CCCCCCC1O (SMILES)
DOI: 10.6084/m9.figshare.14198510.v1
title: TableS2

description: Summary statistics (coefficients and model performance) of the linear regression models between order transcription in mesocosms and the field. Abbreviation: id = DOM active gene systems.
DOI: 10.18716/nmrshiftdb2/10023047
title: NMR data for [2-methyl-5-(trifluoromethyl)cyclohexa-2,5-diene-1,4-diylidene]dicyanamide , cyanamide, N,N'-[2-methyl-5-(trifluoromethyl)-2,5-cyclohexadiene-1,4-diylidene]bis- , InChI=1S/C10H5F3N4/c1-6-2-9(17-5-15)7(10(11,12)13)3-8(6)16-4-14/h2-3H,1H3/b16-8+,17-9+ (INChI), AYIYHSFJCFAGPL-GONBZBRSSA-N (InChI Key), InChI=1/C10H5F3N4/c1-6-2-9(17-5-15)7(10(11,12)13)3-8(6)16-4-14/h2-3H,1H3/b16-8+,17-9+ (InChI with fixed H layer), N#CN=C1C=C(C(=NC#N)C=C1C)C(F)(F)F (SMILES), C([H])([H])([H])C1=C([H])C(=NC#N)C(=C([H])C1=NC#N)C(F)(F)F (chiral SMILES)
DOI: 10.6084/m9.figshare.14198498
title: TableS1

description: Tables containing additional information of expressed glycoside hydrolases - GH (1st tab), peptidases - PEPs (2nd tab), and transporters - TPs (3rd tab). Abbreviation: Transcripts per million - TPM, Normalized transcripts per order-level - prct_of_order_transcription, The number of ORFs per PFAM - nr_orfs.<br>
DOI: 10.6084/m9.figshare.14198498.v1
title: TableS1

description: Tables containing additional information of expressed glycoside hydrolases - GH (1st tab), peptidases - PEPs (2nd tab), and transporters - TPs (3rd tab). Abbreviation: Transcripts per million - TPM, Normalized transcripts per order-level - prct_of_order_transcription, The number of ORFs per PFAM - nr_orfs.<br>
DOI: 10.18716/nmrshiftdb2/10016857
title: NMR data for diethyl 2,3-dimethoxysuccinate , butanedioic acid, 2,3-dimethoxy-, diethyl ester , InChI=1S/C10H18O6/c1-5-15-9(11)7(13-3)8(14-4)10(12)16-6-2/h7-8H,5-6H2,1-4H3 (INChI), GBLRBXULFQVLRG-UHFFFAOYSA-N (InChI Key), InChI=1/C10H18O6/c1-5-15-9(11)7(13-3)8(14-4)10(12)16-6-2/h7-8H,5-6H2,1-4H3 (InChI with fixed H layer), O=C(OCC)C(OC)C(OC)C(=O)OCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10021823
title: NMR data for 3,3a,4,5,6,7,7a,8-octahydrocyclobuta[b]naphthalene-1,2-dione , cyclobuta[b]naphthalene-1,2-dione, 3,3a,4,5,6,7,7a,8-octahydro- , InChI=1S/C12H14O2/c13-11-9-5-7-3-1-2-4-8(7)6-10(9)12(11)14/h7-8H,1-6H2 (INChI), WGLOJYXXMXCBEV-UHFFFAOYSA-N (InChI Key), InChI=1/C12H14O2/c13-11-9-5-7-3-1-2-4-8(7)6-10(9)12(11)14/h7-8H,1-6H2 (InChI with fixed H layer), O=C1C(=O)C2=C1CC3CCCCC3C2 (SMILES)
DOI: 10.21227/dpne-5785
title: Wi-Fi RSSI Data Set for Indoor Localization

description: Data are collected on a 5m×10msized test bed, which is set up at Kadir Has University,Istanbul. Wireless access points are located around the corners of the testbed and markers are placed at every 45 cm. RSSI measurements done on the grid shown in Figure are stored via NetSurveyor program running on a Lenovo IdeapadFLEX 4 laptop, which has an Intel Dual Band Wireless-AC8260 Wi-Fi adaptor.At each measurement point, RSSI data are collected for1 min with a sampling interval of 250 ms.
DOI: 10.18716/nmrshiftdb2/10018407
title: NMR data for 4,7-dihydroxyhexahydro-2-benzofuran-1(3H)-one , 1(3H)-isobenzofuranone, hexahydro-4,7-dihydroxy- , InChI=1S/C8H12O4/c9-5-1-2-6(10)7-4(5)3-12-8(7)11/h4-7,9-10H,1-3H2 (INChI), GZFFFMYJURFCNK-UHFFFAOYSA-N (InChI Key), InChI=1/C8H12O4/c9-5-1-2-6(10)7-4(5)3-12-8(7)11/h4-7,9-10H,1-3H2 (InChI with fixed H layer), O=C1OCC2C(O)CCC(O)C12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018316
title: NMR data for methyl 17-methoxy-17-oxocoryn-18-en-16-carboxylate , propanedioic acid, (3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-, dimethyl ester , InChI=1S/C22H26N2O4/c1-4-13-12-24-10-9-15-14-7-5-6-8-17(14)23-20(15)18(24)11-16(13)19(21(25)27-2)22(26)28-3/h4-8,13,16,18-19,23H,1,9-12H2,2-3H3 (INChI), TWBMBWGEWDRLKW-UHFFFAOYSA-N (InChI Key), InChI=1/C22H26N2O4/c1-4-13-12-24-10-9-15-14-7-5-6-8-17(14)23-20(15)18(24)11-16(13)19(21(25)27-2)22(26)28-3/h4-8,13,16,18-19,23H,1,9-12H2,2-3H3 (InChI with fixed H layer), O=C(OC)C(C(=O)OC)C1CC2c3[nH]c4ccccc4c3CCN2CC1C=C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022988
title: NMR data for rel-(2R,6S)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate , 4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylato, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-, ion(1-), (2S,6R)- , InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14?/m1/s1 (INChI), JGSARLDLIJGVTE-RJTITELWSA-M (InChI Key), InChI=1/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14?/m1/s1/fC16H17N2O4S/h17H/q-1 (InChI with fixed H layer), O=C([O-])C1N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1(C)C (SMILES), C([H])([H])([H])C1(C([H])([H])[H])C([H])(C(=O)[O-])N2C(=O)C([H])(C2([H])S1)N([H])C(=O)C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017982
title: NMR data for 2-(dimethylamino)-1-phenylpropan-1-one , 1-propanone, 2-(dimethylamino)-1-phenyl- , InChI=1S/C11H15NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9H,1-3H3 (INChI), KBHMHROOFHVLBA-UHFFFAOYSA-N (InChI Key), InChI=1/C11H15NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9H,1-3H3 (InChI with fixed H layer), O=C(c1ccccc1)C(N(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019111
title: NMR data for 1-cyclohepta-2,4,6-trien-1-ylidene-N,N,N',N'-tetramethylmethanediamine , methanediamine, 1-(2,4,6-cycloheptatrien-1-ylidene)-N,N,N',N'-tetramethyl- , InChI=1S/C12H18N2/c1-13(2)12(14(3)4)11-9-7-5-6-8-10-11/h5-10H,1-4H3 (INChI), NAZWIYDJDWBNPM-UHFFFAOYSA-N (InChI Key), InChI=1/C12H18N2/c1-13(2)12(14(3)4)11-9-7-5-6-8-10-11/h5-10H,1-4H3 (InChI with fixed H layer), C1=CC=CC(C=C1)=C(N(C)C)N(C)C (SMILES)