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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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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柠檬酸-¹³C₆CAS号: 287389-42-8分子式: HO13C(13CO2H)(13CH213CO2H)2 分子量: 198.08IUPAC Name: 2-hydroxy(1,2,3-13C3)propane-1,2,3-tricarboxylic acidSMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)OInChIKey: KRKNYBCHXYNGOX-IDEBNGHGSA-NInChI: 1S/C6H8O7/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)/i1+1,2+1,3+1,4+1,5+1,6+1
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甲酰胺-¹³CCAS号: 51284-91-4分子式: 13CH3NO 分子量: 46.03IUPAC Name: aminoformaldehydeSMILES: C(=O)NInChIKey: ZHNUHDYFZUAESO-OUBTZVSYSA-NInChI: 1S/CH3NO/c2-1-3/h1H,(H2,2,3)/i1+1
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白桦脂酸分子式: C30H48O3 分子量: 456.7IUPAC Name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acidSMILES: CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)OInChIKey: QGJZLNKBHJESQX-FZFNOLFKSA-NInChI: 1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
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米索前列醇游离酸CAS号: 112137-89-0 Compound CID : 6436406分子式: C21H36O5 分子量: 368.5IUPAC Name: 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acidSMILES: CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)O)O)OInChIKey: CNWGPXZGIIOYDL-MKYGPDKMSA-NInChI: 1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,19-,21?/m1/s1
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