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小分子和化合物库
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大蒜油混合分子式: C18H32OS7 分子量: 488.9IUPAC Name: 1-(prop-2-enyldisulfanyl)propane;3-prop-2-enylsulfinylsulfanylprop-1-ene;3-(prop-2-enyltrisulfanyl)prop-1-eneSMILES: CCCSSCC=C.C=CCSSSCC=C.C=CCSS(=O)CC=CInChIKey: YHQUMZMLYHQYSW-UHFFFAOYSA-NInChI: 1S/C6H10OS2.C6H10S3.C6H12S2/c1-3-5-8-9(7)6-4-2;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2/h2*3-4H,1-2,5-6H2;3H,1,4-6H2,2H3
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奎宁 单盐酸盐 二水合物分子式: C20H24N2O2·HCl·2H2O 分子量: 396.91IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate;hydrochlorideSMILES: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.O.O.ClInChIKey: MPQKYZPYCSTMEI-FLZPLBAKSA-NInChI: 1S/C20H24N2O2.ClH.2H2O/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;;;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H;2*1H2/t13-,14-,19-,20+;;;/m0.../s1
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富马酸钠-2,3-¹³C₂CAS号: 287389-39-3分子式: NaO2C13CH=13CHCO2Na 分子量: 162.02SMILES: [Na+].[Na+].[O-]C(=O)\\[13CH]=[13CH]\\C([O-])=OInChIKey: MSJMDZAOKORVFC-CRQBDLPISA-LInChI: 1S/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/b2-1+;;/i1+1,2+1;;
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月桂酸-1-¹³CCAS号: 93639-08-8分子式: CH3(CH2)1013CO2H 分子量: 201.31IUPAC Name: (113C)dodecanoic acidSMILES: CCCCCCCCCCCC(=O)OInChIKey: POULHZVOKOAJMA-HNHCFKFXSA-NInChI: 1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/i12+1
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林可霉素 盐酸盐CAS号: 859-18-7分子式: C18H34N2O6S·HCl 分子量: 443IUPAC Name: (2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrochlorideSMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O.ClInChIKey: POUMFISTNHIPTI-BOMBIWCESA-NInChI: 1S/C18H34N2O6S.ClH/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4;/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25);1H/t9-,10-,11+,12-,13+,14-,15-,16-,18-;/m1./s1
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柚皮苷CAS号: 10236-47-2 EC号: 233-566-4分子式: C27H32O14 分子量: 580.53IUPAC Name: (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-oneSMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)OInChIKey: DFPMSGMNTNDNHN-ZPHOTFPESA-NInChI: See more
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氢化肉桂酸-2,3-¹³C₂CAS号: 286367-71-3分子式: C6H513CH213CH2CO2H 分子量: 152.16IUPAC Name: 3-phenyl(2,3-13C2)propanoic acidSMILES: C1=CC=C(C=C1)CCC(=O)OInChIKey: XMIIGOLPHOKFCH-AKZCFXPHSA-NInChI: 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/i6+1,7+1
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甘氨酸-1-¹³CCAS号: 20110-59-2分子式: H2NCH213CO2H 分子量: 76.06IUPAC Name: 2-aminoacetic acidSMILES: C(C(=O)O)NInChIKey: DHMQDGOQFOQNFH-VQEHIDDOSA-NInChI: 1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/i2+1
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甘油-1,3-¹³C₂CAS号: 102088-01-7分子式: (HO13CH2)2CHOH 分子量: 94.08IUPAC Name: (1,3-13C2)propane-1,2,3-triolSMILES: C(C(CO)O)OInChIKey: PEDCQBHIVMGVHV-ZDOIIHCHSA-NInChI: 1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2/i1+1,2+1
