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小分子和化合物库
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硫酸奎宁荧光标准物质分子式: C40H48N4O4.H2SO4.2H2O 分子量: 782.95IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid;dihydrateSMILES: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.O.O.OS(=O)(=O)OInChIKey: ZHNFLHYOFXQIOW-LPYZJUEESA-NInChI: See more
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异丁酸-D6CAS号: 29054-08-8分子式: C4H2D6O2 分子量: 94.14IUPAC Name: 3,3,3-trideuterio-2-(trideuteriomethyl)propanoic acidSMILES: CC(C)C(=O)OInChIKey: KQNPFQTWMSNSAP-WFGJKAKNSA-NInChI: 1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/i1D3,2D3
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(4-异丁基苯基)(对甲苯基)碘鎓六氟磷酸盐 (约70%于碳酸丙烯酯中)CAS号: 344562-80-7 Compound CID : 22019765分子式: C17H20F6IP 分子量: 496.21IUPAC Name: (4-methylphenyl)-[4-(2-methylpropyl)phenyl]iodanium;hexafluorophosphateSMILES: CC1=CC=C(C=C1)[I+]C2=CC=C(C=C2)CC(C)C.F[P-](F)(F)(F)(F)FInChIKey: YNDYCGZWQZEBCS-UHFFFAOYSA-NInChI: 1S/C17H20I.F6P/c1-13(2)12-15-6-10-17(11-7-15)18-16-8-4-14(3)5-9-16;1-7(2,3,4,5)6/h4-11,13H,12H2,1-3H3;/q+1;-1
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六氟丙烯二聚体分子式: C6F12 分子量: 300.05IUPAC Name: (E)-1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pent-2-eneSMILES: C(=C(C(F)(F)F)F)(C(C(F)(F)F)(C(F)(F)F)F)FInChIKey: SAPOZTRFWJZUFT-OWOJBTEDSA-NInChI: 1S/C6F12/c7-1(2(8)4(10,11)12)3(9,5(13,14)15)6(16,17)18/b2-1+
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檀香醇CAS号: 11031-45-1 Compound CID : 12315259分子式: C15H24O 分子量: 220.35IUPAC Name: (E)-2-methyl-5-[(1S,2S,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-olSMILES: CC(=CCCC1(C2CCC(C2)C1=C)C)COInChIKey: OJYKYCDSGQGTRJ-INLOORNJSA-NInChI: 1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5+/t13-,14+,15-/m1/s1
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[1-13C]-α-D-吡喃半乳糖磷酸二钾盐CAS号: 478518-78-4 Compound CID : 90472755分子式: (13-C)C5H11O9PK2 分子量: 337.31IUPAC Name: dipotassium;[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)(213C)oxan-2-yl] phosphateSMILES: C(C1C(C(C(C(O1)OP(=O)([O-])[O-])O)O)O)O.[K+].[K+]InChIKey: KCIDZIIHRGYJAE-HLZBLTOGSA-LInChI: 1S/C6H13O9P.2K/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13;;/h2-10H,1H2,(H2,11,12,13);;/q;2*+1/p-2/t2-,3+,4+,5-,6-;;/m1../s1/i6+1;;
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吉非罗齐1-O-β-葡萄糖醛酸-d6CAS号: 1703747-47-0分子式: C21H24D6O9 分子量: 432.49IUPAC Name: (2S,3S,4S,5R,6S)-6-[5-(2,5-dimethylphenoxy)-2,2-bis(trideuteriomethyl)pentanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acidSMILES: CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)OInChIKey: CJMNXSKEVNPQOK-JAJJZQMZSA-NInChI: 1S/C21H30O9/c1-11-6-7-12(2)13(10-11)28-9-5-8-21(3,4)20(27)30-19-16(24)14(22)15(23)17(29-19)18(25)26/h6-7,10,14-17,19,22-24H,5,8-9H2,1-4H3,(H,25,26)/t14-,15-,16+,17-,19-/m0/s1/i3D3,4D3
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蔗糖铁分子式: C18H24Fe2O24 分子量: 736.06IUPAC Name: iron(3+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioateSMILES: C(C(C(C(=O)[O-])O)O)(C(C(=O)[O-])O)O.C(C(C(C(=O)[O-])O)O)(C(C(=O)[O-])O)O.C(C(C(C(=O)[O-])O)O)(C(C(=O)[O-])O)O.[Fe+3].[Fe+3]InChIKey: ADQSUDSYBZBMFT-GFPJEPEZSA-HInChI: 1S/3C6H10O8.2Fe/c3*7-1(3(9)5(11)12)2(8)4(10)6(13)14;;/h3*1-4,7-10H,(H,11,12)(H,13,14);;/q;;;2*+3/p-6/t3*1-,2-,3-,4+;;/m000../s1
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厄洛替尼-d6，盐酸盐CAS号: 1189953-78-3分子式: C22H18D6ClN3O4 分子量: 399.48 + 36.46IUPAC Name: N-(3-ethynylphenyl)-6,7-bis[2-(trideuteriomethoxy)ethoxy]quinazolin-4-amine;hydrochlorideSMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC.ClInChIKey: GTTBEUCJPZQMDZ-HVTBMTIBSA-NInChI: 1S/C22H23N3O4.ClH/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1H/i2D3,3D3;
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β-谷甾醇分子式: C29H50O 分子量: 414.71IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-olSMILES: CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)CInChIKey: KZJWDPNRJALLNS-VJSFXXLFSA-NInChI: 1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
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L-甲硫氨酸-甲基-d3CAS号: 13010-53-2分子式: CD3SCH2CH2CH(NH2)CO2H 分子量: 152.23IUPAC Name: (2S)-2-amino-4-(trideuteriomethylsulfanyl)butanoic acidSMILES: CSCCC(C(=O)O)NInChIKey: FFEARJCKVFRZRR-OSIBIXDNSA-NInChI: 1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i1D3
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