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小分子和化合物库
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D -葡萄糖-1-¹³CCAS号: 40762-22-9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: 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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甘氨酸-2-13CCAS号: 20220-62-6分子式: H2N13CH2CO2H 分子量: 76.06IUPAC Name: 2-aminoacetic acidSMILES: C(C(=O)O)NInChIKey: DHMQDGOQFOQNFH-OUBTZVSYSA-NInChI: 1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/i1+1
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乙酸异龙脑酯分子式: C12H20O2 分子量: 196.29IUPAC Name: [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetateSMILES: CC(=O)OC1CC2CCC1(C2(C)C)CInChIKey: KGEKLUUHTZCSIP-JBLDHEPKSA-NInChI: 1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m0/s1
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胡椒酮(对映异构体的混合物, 以(R)-(-)-型为主)CAS号: 89-81-6分子式: C10H16O 分子量: 152.24IUPAC Name: 3-methyl-6-propan-2-ylcyclohex-2-en-1-oneSMILES: CC1=CC(=O)C(CC1)C(C)CInChIKey: YSTPAHQEHQSRJD-UHFFFAOYSA-NInChI: 1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3
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扁桃酸3,3,5-三甲基环己酯 (异构体混合物)分子式: C17H24O3 分子量: 276.38IUPAC Name: (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetateSMILES: CC1CC(CC(C1)(C)C)OC(=O)C(C2=CC=CC=C2)OInChIKey: WZHCOOQXZCIUNC-UHFFFAOYSA-NInChI: 1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3
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L-乳酸钠-(¹³C)3 溶液CAS号: 201595-71-3分子式: 13CH313CH(OH)13CO2Na 分子量: 115.04IUPAC Name: sodium;(2S)-2-hydroxy(1,2,3-13C3)propanoateSMILES: CC(C(=O)[O-])O.[Na+]InChIKey: NGSFWBMYFKHRBD-USULVYIHSA-MInChI: 1S/C3H6O3.Na/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+1/p-1/t2-;/m0./s1/i1+1,2+1,3+1;
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棕榈酸-1-（¹³C）CAS号: 57677-53-9分子式: (13C)C15H32O2 分子量: 257.42IUPAC Name: (113C)hexadecanoic acidSMILES: CCCCCCCCCCCCCCCC(=O)OInChIKey: IPCSVZSSVZVIGE-LOYIAQTISA-NInChI: 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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苄醇-α-13CCAS号: 54522-91-7分子式: C6H5(13C)H2OH 分子量: 109.13IUPAC Name: phenyl(113C)methanolSMILES: C1=CC=C(C=C1)COInChIKey: WVDDGKGOMKODPV-PTQBSOBMSA-NInChI: 1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2/i6+1
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鹅去氧胆酸-¹³C24CAS号: 52918-92-0分子式: C23(13C)H40O4 分子量: 393.56IUPAC Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl](113C)pentanoic acidSMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)CInChIKey: RUDATBOHQWOJDD-NIOAGLPLSA-NInChI: 1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1/i21+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: 1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3/i12+1
