小分子和化合物库
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乌苯美司CAS号 : 58970-76-6 Compound CID : 72172分子式: C16H24N2O4 分子量: 308.37IUPAC Name: (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acidSMILES: CC(C)CC(C(=O)O)NC(=O)C(C(CC1=CC=CC=C1)N)OInChIKey: VGGGPCQERPFHOB-RDBSUJKOSA-NInChI: InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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二乙酰胺三氮脒(DIZE)CAS号 : 908-54-3分子式: C14H15N7.2C4H7NO3 分子量: 515.52IUPAC Name: 2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamideSMILES: CC(=O)NCC(=O)O.CC(=O)NCC(=O)O.C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)NInChIKey: OKQSSSVVBOUMNZ-UHFFFAOYSA-NInChI: InChI=1S/C14H15N7.2C4H7NO3/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18;2*1-3(6)5-2-4(7)8/h1-8H,(H3,15,16)(H3,17,18)(H,19,20);2*2H2,1H3,(H,5,6)(H,7,8)
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地塞米松磷酸钠CAS号 : 55203-24-2 Compound CID : 16961分子式: C22H28FNa2O8P 分子量: 516.4IUPAC Name: disodium;[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphateSMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]InChIKey: PLCQGRYPOISRTQ-FCJDYXGNSA-LInChI: InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1
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Ferrostatin-1 (Fer-1),雌激素诱导的肥大病抑制剂CAS号 : 347174-05-4 Compound CID : 4068248分子式: C15H22N2O2 分子量: 262.35IUPAC Name: ethyl 3-amino-4-(cyclohexylamino)benzoateSMILES: CCOC(=O)C1=CC(=C(C=C1)NC2CCCCC2)NInChIKey: UJHBVMHOBZBWMX-UHFFFAOYSA-NInChI: InChI=1S/C15H22N2O2/c1-2-19-15(18)11-8-9-14(13(16)10-11)17-12-6-4-3-5-7-12/h8-10,12,17H,2-7,16H2,1H3
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盐酸异丙肾上腺素分子式: C11H17NO3·HCl 分子量: 247.72IUPAC Name: 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;hydrochlorideSMILES: CC(C)NCC(C1=CC(=C(C=C1)O)O)O.ClInChIKey: IROWCYIEJAOFOW-UHFFFAOYSA-NInChI: InChI=1S/C11H17NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,11-15H,6H2,1-2H3;1H
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5,6-二氢尿苷CAS号 : 5627-05-4分子式: C9H14N2O6 分子量: 246.22IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dioneSMILES: C1CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)OInChIKey: ZPTBLXKRQACLCR-XVFCMESISA-NInChI: InChI=1S/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4,6-8,12,14-15H,1-3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
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单-(6-氨基-6-去氧)-β-环糊精CAS号 : 29390-67-8 Compound CID : 9854967分子式: C42H71NO34 分子量: 1134IUPAC Name: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5-(aminomethyl)-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecolSMILES: C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)NInChIKey: OZBFLQITCMCIOY-FOUAGVGXSA-NInChI: InChI=1S/C42H71NO34/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-42,44-63H,1-7,43H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1
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(S)-3,5-DHPG,I类mGlu激动剂CAS号 : 162870-29-3分子式: C8H9NO4 分子量: 183.16IUPAC Name: (2S)-2-amino-2-(3,5-dihydroxyphenyl)acetic acidSMILES: C1=C(C=C(C=C1O)O)C(C(=O)O)NInChIKey: HOOWCUZPEFNHDT-ZETCQYMHSA-NInChI: InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1
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