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D -葡萄糖-1-¹³CCAS号 : 40762-22-9 Compound CID : 12285878分子式: 13CC5H12O6 分子量: 181.15IUPAC Name: (3R,4S,5S,6R)-6-(hydroxymethyl)(213C)oxane-2,3,4,5-tetrolSMILES: C(C1C(C(C(C(O1)O)O)O)O)OInChIKey: WQZGKKKJIJFFOK-USBRANDWSA-NInChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1/i6+1
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巴龙霉素硫酸盐CAS号 : 1263-89-4分子式: C23H45N5O14·xH2SO4 分子量: 615.63 (free base basis)IUPAC Name: (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol;sulfuric acidSMILES: C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)OInChIKey: LJRDOKAZOAKLDU-UDXJMMFXSA-NInChI: InChI=1S/C23H45N5O14.H2O4S/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22;1-5(2,3)4/h5-23,29-36H,1-4,24-28H2;(H2,1,2,3,4)/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1
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奥卡西平-D4（主要）CAS号 : 1020719-71-4 Compound CID : 25235656分子式: C15H8D4N2O2 分子量: 256.29IUPAC Name: 1,2,3,4-tetradeuterio-6-oxo-5H-benzo[b][1]benzazepine-11-carboxamideSMILES: C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)NInChIKey: CTRLABGOLIVAIY-DNZPNURCSA-NInChI: InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)/i1D,3D,5D,7D
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棕榈酸-1-（¹³C）CAS号 : 57677-53-9 Compound CID : 9881577分子式: (13C)C15H32O2 分子量: 257.42IUPAC Name: (113C)hexadecanoic acidSMILES: CCCCCCCCCCCCCCCC(=O)OInChIKey: IPCSVZSSVZVIGE-LOYIAQTISA-NInChI: InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/i16+1
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1-十二烷醇-1-¹³CCAS号 : 88170-32-5分子式: CH3(CH2)1013CH2OH 分子量: 187.33IUPAC Name: (113C)dodecan-1-olSMILES: CCCCCCCCCCCCOInChIKey: LQZZUXJYWNFBMV-HNHCFKFXSA-NInChI: InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3/i12+1
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2-酮基-3-甲基丁酸-¹³C₅钠盐CAS号 : 1173018-24-0 Compound CID : 45052185分子式: 13CH313CH(13CH3)13CO13CO2Na 分子量: 143.06IUPAC Name: sodium;3-(113C)methyl-2-oxo(1,2,3,4-13C4)butanoateSMILES: CC(C)C(=O)C(=O)[O-].[Na+]InChIKey: WIQBZDCJCRFGKA-JFGXUQBHSA-MInChI: InChI=1S/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h3H,1-2H3,(H,7,8);/q;+1/p-1/i1+1,2+1,3+1,4+1,5+1;
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4-羟基苯甲醛-α-¹³CCAS号 : 152404-52-9 Compound CID : 16213280分子式: HOC6H413CHO 分子量: 123.11IUPAC Name: 4-hydroxybenzaldehydeSMILES: C1=CC(=CC=C1C=O)OInChIKey: RGHHSNMVTDWUBI-HOSYLAQJSA-NInChI: InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H/i5+1
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Boc-Leu-OH-1-¹³C一水合物CAS号 : 201740-80-9 Compound CID : 16213315分子式: (CH3)2CHCH2CH(NH-Boc)13CO2H·H2O 分子量: 250.3IUPAC Name: (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)pentanoic acid;hydrateSMILES: CC(C)CC(C(=O)O)NC(=O)OC(C)(C)C.OInChIKey: URQQEIOTRWJXBA-GQSAWZRISA-NInChI: InChI=1S/C11H21NO4.H2O/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5;/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1H2/t8-;/m0./s1/i9+1;
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D-Glucos胺-1-¹³C盐酸盐CAS号 : 143553-09-7 Compound CID : 71311197分子式: C6H14ClNO5 分子量: 216.62IUPAC Name: (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)(213C)oxane-2,4,5-triol;hydrochlorideSMILES: C(C1C(C(C(C(O1)O)N)O)O)O.ClInChIKey: QKPLRMLTKYXDST-GVSDTCGFSA-NInChI: InChI=1S/C6H13NO5.ClH/c7-3-5(10)4(9)2(1-8)12-6(3)11;/h2-6,8-11H,1,7H2;1H/t2-,3-,4-,5-,6?;/m1./s1/i6+1;
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D-乳糖-1-¹³C 一水合物CAS号 : 287100-62-3 Compound CID : 90471260分子式: C1113CH24O12 分子量: 361.3IUPAC Name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)(613C)oxan-3-yl]oxyoxane-3,4,5-triol;hydrateSMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O.OInChIKey: WSVLPVUVIUVCRA-FKZVOWNZSA-NInChI: InChI=1S/C12H22O11.H2O/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17;/h3-20H,1-2H2;1H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+;/m1./s1/i11+1;
