小分子和化合物库
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α-Santal-10烯12-油酸CAS号: 74642-79-8 Compound CID : 25837663分子式: C15H22O2 分子量: 234.33IUPAC Name: (E)-5-[(1R,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-enoic acidSMILES: CC(=CCCC1(C2CC3C1(C3C2)C)C)C(=O)OInChIKey: NZSCHTYUGUVLHG-YZHDLEJUSA-NInChI: 1S/C15H22O2/c1-9(13(16)17)5-4-6-14(2)10-7-11-12(8-10)15(11,14)3/h5,10-12H,4,6-8H2,1-3H3,(H,16,17)/b9-5+/t10?,11-,12+,14-,15?/m1/s1
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丁酸-1-¹³CCAS号: 38765-83-2分子式: CH3(CH2)213CO2H 分子量: 89.10IUPAC Name: (113C)butanoic acidSMILES: CCCC(=O)OInChIKey: FERIUCNNQQJTOY-AZXPZELESA-NInChI: 1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/i4+1
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鸡蛋花甙分子式: C21H26O12 分子量: 470.42IUPAC Name: methyl (1S,4aS,7R,7aS)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylateSMILES: CC(C1=CC2(C=CC3C2C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC1=O)OInChIKey: AOPMSFXOYJXDNJ-IRFSQMTFSA-NInChI: 1S/C21H26O12/c1-8(23)10-5-21(33-18(10)28)4-3-9-11(17(27)29-2)7-30-19(13(9)21)32-20-16(26)15(25)14(24)12(6-22)31-20/h3-5,7-9,12-16,19-20,22-26H,6H2,1-2H3/t8-,9+,12+,13+,14+,15-,16+,19-,20-,21+/m0/s1
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乙二醇-¹³C₂CAS号: 104700-12-1分子式: 13C2H6O2 分子量: 64.05IUPAC Name: (1,2-13C2)ethane-1,2-diolSMILES: C(CO)OInChIKey: LYCAIKOWRPUZTN-ZDOIIHCHSA-NInChI: 1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2/i1+1,2+1
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二醇CAS号: 53043-28-0分子式: C12H12O5 分子量: 236.22IUPAC Name: (7R,8S)-7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehydeSMILES: CC1=CC2=C(C(=O)C(C(C2=CO1)O)(C)O)C=OInChIKey: QVMUHZHZYCDMAI-RYUDHWBXSA-NInChI: 1S/C12H12O5/c1-6-3-7-8(4-13)10(14)12(2,16)11(15)9(7)5-17-6/h3-5,11,15-16H,1-2H3/t11-,12-/m0/s1
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俄勒冈CAS号: 55303-93-0分子式: C24H30O10 分子量: 478.49IUPAC Name: (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-oneSMILES: C1C(C(C(C(O1)OC(CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC(=C(C=C3)O)O)O)O)OInChIKey: AQRNEKDRSXYJIN-IRFILORWSA-NInChI: 1S/C24H30O10/c25-15(5-1-13-3-7-17(26)19(28)9-13)11-16(6-2-14-4-8-18(27)20(29)10-14)34-24-23(32)22(31)21(30)12-33-24/h3-4,7-10,16,21-24,26-32H,1-2,5-6,11-12H2/t16-,21+,22-,23+,24-/m0/s1
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假普鲁士CAS号: 24240-05-9 Compound CID : 185559分子式: C20H19NO5 分子量: 353.37IUPAC Name: 14-methyl-7,9,20,22-tetraoxa-14-azapentacyclo[15.7.0.04,12.06,10.019,23]tetracosa-1(24),4,6(10),11,17,19(23)-hexaen-2-oneSMILES: CN1CCC2=CC3=C(C=C2C(=O)CC4=CC5=C(C=C4C1)OCO5)OCO3InChIKey: ZAALQOFZFANFTF-UHFFFAOYSA-NInChI: 1S/C20H19NO5/c1-21-3-2-12-5-17-20(26-11-23-17)8-15(12)16(22)4-13-6-18-19(25-10-24-18)7-14(13)9-21/h5-8H,2-4,9-11H2,1H3
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内酯CAS号: 65408-91-5分子式: C13H12O4 分子量: 232.23IUPAC Name: (2R,3R,3aS,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-oneSMILES: C1=CC=C(C=C1)C2C(C3C(O2)C=CC(=O)O3)OInChIKey: ZKIRVBNLJKGIEM-WKSBVSIWSA-NInChI: 1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11+,12+,13+/m0/s1
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