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天然辣椒碱分子式: C18H27NO3 分子量: 305.41IUPAC Name: (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamideSMILES: CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OCInChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-NInChI: InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
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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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潮霉素BCAS号 : 31282-04-9 Compound CID : 23777801分子式: C20H37N3O13 分子量: 527.52IUPAC Name: (2S,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(1R)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrolSMILES: CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)NInChIKey: GRRNUXAQVGOGFE-XKIAHZFYSA-NInChI: InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20+/m1/s1
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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-¹³C)-丁酸-4-¹³C 酸钠盐CAS号 : 634908-42-2 Compound CID : 23697315分子式: 13CH3CH(13CH3)COCO2Na 分子量: 140.08IUPAC Name: sodium;3-(113C)methyl-2-oxo(413C)butanoateSMILES: CC(C)C(=O)C(=O)[O-].[Na+]InChIKey: WIQBZDCJCRFGKA-AWQJXPNKSA-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;
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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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3, 3'-二碘-L-甲状腺素-(苯氧基-¹³C₆) (T2) 盐酸盐CAS号 : 1217459-13-6 Compound CID : 71310841分子式: C913C6H13I2NO4 分子量: 531.03IUPAC Name: (2S)-2-amino-3-[4-(4-hydroxy-3-iodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy-3-iodophenyl]propanoic acidSMILES: C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C=C2)O)IInChIKey: CPCJBZABTUOGNM-USQDWSSZSA-NInChI: InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m0/s1/i2+1,3+1,7+1,9+1,10+1,13+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;
