小分子和化合物库
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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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Nudifloramide-d3CAS号: 1207384-48-2分子式: C7H5D3N2O2 分子量: 155.17IUPAC Name: 6-oxo-1-(trideuteriomethyl)pyridine-3-carboxamideSMILES: CN1C=C(C=CC1=O)C(=O)NInChIKey: JLQSXXWTCJPCBC-FIBGUPNXSA-NInChI: 1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)/i1D3
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rac-变肾上腺素-d3盐酸盐CAS号: 1215507-88-2 Compound CID : 46782135分子式: C10H13D3ClNO3 分子量: 236.71IUPAC Name: 4-[1-hydroxy-2-(trideuteriomethylamino)ethyl]-2-methoxyphenol;hydrochlorideSMILES: CNCC(C1=CC(=C(C=C1)O)OC)O.ClInChIKey: HRIQFVCFOPJYEQ-NIIDSAIPSA-NInChI: 1S/C10H15NO3.ClH/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2;/h3-5,9,11-13H,6H2,1-2H3;1H/i1D3;
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度琉平-d3CAS号: 136765-31-6分子式: C19H18D3NS 分子量: 298.46IUPAC Name: (3E)-N,N-dimethyl-3-(1,2,3-trideuterio-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amineSMILES: CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31InChIKey: PHTUQLWOUWZIMZ-TVUQWVDKSA-NInChI: 1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+/i5D,6D,10D
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氨氯地平-d4马来酸盐CAS号: 1185246-15-4分子式: C24H25D4ClN2O9 分子量: 528.97IUPAC Name: (Z)-but-2-enedioic acid;3-O-ethyl 5-O-methyl 2-[(2-amino-1,1,2,2-tetradeuterioethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylateSMILES: NC([2H])([2H])C([2H])([2H])OCC1=C(C(OCC)=O)C(C2=CC=CC=C2Cl)C(C(OC)=O)=C(C)N1.O=C(O)/C=C\C(O)=OInChIKey: TZNOWAJJWCGILX-IBTKSTAFSA-NInChI: 1S/C20H25ClN2O5.C4H4O4/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;5-3(6)1-2-4(7)8/h5-8,17,23H,4,9-11,22H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/i9D2,10D2;
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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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4'-羟基双氯芬酸-D4CAS号: 254762-27-1分子式: C14H7D4Cl2NO3 分子量: 316.17IUPAC Name: 2-[2,3,4,5-tetradeuterio-6-(2,6-dichloro-4-hydroxyanilino)phenyl]acetic acidSMILES: C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)O)ClInChIKey: KGVXVPRLBMWZLG-RHQRLBAQSA-NInChI: 1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)/i1D,2D,3D,4D
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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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