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小分子和化合物库
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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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紫杉醇-d5CAS号: 1129540-33-5分子式: C47H46D5NO14 分子量: 858.94IUPAC Name: See more
SMILES: CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)CInChIKey: RCINICONZNJXQF-JQTCHTAZSA-NInChI: See more -
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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青霉素V-d5CAS号: 1356837-87-0 Compound CID : 45040190分子式: C16H13D5N2O5S 分子量: 355.42IUPAC Name: (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(2,3,4,5,6-pentadeuteriophenoxy)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acidSMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)CInChIKey: BPLBGHOLXOTWMN-DHJOJNDJSA-NInChI: 1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1/i3D,4D,5D,6D,7D
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rac-顺-莫西沙星-d4盐酸盐CAS号: 1217802-65-7分子式: C21H21D4ClFN3O4 分子量: 441.92IUPAC Name: 7-[(4aS,7aS)-5,5,7,7-tetradeuterio-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochlorideSMILES: COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.ClInChIKey: IDIIJJHBXUESQI-RPKOYQESSA-NInChI: 1S/C21H24FN3O4.ClH/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H/t11-,16+;/m0./s1/i8D2,10D2;
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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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18-羟基皮质酮-9,11,12,12-d₄CAS号: 1257742-38-3分子量: 366.48SMILES: [2H]C1([2H])[C@]([2H])(O)[C@@]2([2H])[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]4CC[C@H](C(=O)CO)[C@@]14COInChIKey: HFSXHZZDNDGLQN-NREATFFYSA-NInChI: 1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1/i9D2,17D,19D
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1α,25-二羟基维生素D3-26,26,26,27,27,27-d₆溶液CAS号: 78782-99-7分子式: C27H44O3 分子量: 422.67IUPAC Name: See more SMILES: CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)CInChIKey: GMRQFYUYWCNGIN-HLEVXKMQSA-NInChI: See more
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2-酮基-3-甲基丁酸-¹³C₅钠盐CAS号: 1173018-24-0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: 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分子式: HOC6H413CHO 分子量: 123.11IUPAC Name: 4-hydroxybenzaldehydeSMILES: C1=CC(=CC=C1C=O)OInChIKey: RGHHSNMVTDWUBI-HOSYLAQJSA-NInChI: 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: 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: 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;
