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小分子和化合物库
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柠檬酸钠，二水分子式: C6H5Na3O7·2H2O 分子量: 294.10IUPAC Name: trisodium;2-hydroxypropane-1,2,3-tricarboxylate;dihydrateSMILES: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.[Na+].[Na+].[Na+]InChIKey: NLJMYIDDQXHKNR-UHFFFAOYSA-KInChI: 1S/C6H8O7.3Na.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;2*1H2/q;3*+1;;/p-3
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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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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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(+)-抗坏血酸钠 L分子式: C6H7NaO6 分子量: 198.11IUPAC Name: sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olateSMILES: [Na+].OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-]InChIKey: PPASLZSBLFJQEF-RXSVEWSESA-MInChI: 1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1/t2-,5+;/m0./s1
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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
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17α-羟基孕酮-2,3,4-¹³C₃CAS号: 1356154-92-1分子量: 333.44SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=[13CH][13C](=O)[13CH2]C[C@]4(C)[C@H]3CC[C@]12CInChIKey: DBPWSSGDRRHUNT-GGSYSODVSA-NInChI: 1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1/i6+1,12+1,15+1
