小分子和化合物库
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柚皮素-6-C-葡萄糖苷CAS号: 3682-03-9分子式: C21H22O10 分子量: 434.39IUPAC Name: (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-oneSMILES: C1C(OC2=C(C1=O)C(=C(C(=C2)O)C3C(C(C(C(O3)CO)O)O)O)O)C4=CC=C(C=C4)OInChIKey: QKPKGDDHOGIEOO-JVVVWQBKSA-NInChI: 1S/C21H22O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-4,6,12,14,17,19-23,25-29H,5,7H2/t12-,14+,17+,19-,20+,21-/m0/s1
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格林德酸CAS号: 1438-57-9分子式: C20H32O3 分子量: 320.47IUPAC Name: 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acidSMILES: CC1=CCC2C(CCCC2(C13CCC(O3)(C)CC(=O)O)C)(C)CInChIKey: XLWWERNKTLITEF-MVJPYGJCSA-NInChI: 1S/C20H32O3/c1-14-7-8-15-17(2,3)9-6-10-19(15,5)20(14)12-11-18(4,23-20)13-16(21)22/h7,15H,6,8-13H2,1-5H3,(H,21,22)/t15-,18-,19-,20+/m0/s1
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桂花苷HCAS号: 149155-70-4分子式: C19H28O11 分子量: 432.42IUPAC Name: (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triolSMILES: C1C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=C(C=C3)O)O)O)O)O)(CO)OInChIKey: IVRQZYXJBVMHCW-OTCFHACESA-NInChI: 1S/C19H28O11/c20-8-19(26)9-29-18(16(19)25)28-7-12-13(22)14(23)15(24)17(30-12)27-6-5-10-1-3-11(21)4-2-10/h1-4,12-18,20-26H,5-9H2/t12-,13-,14+,15-,16+,17-,18-,19-/m1/s1
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梓苷分子式: C22H26O12 分子量: 482.43IUPAC Name: [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoateSMILES: C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)OInChIKey: UXSACQOOWZMGSE-RWORTQBESA-NInChI: See more
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椰果CAS号: 56319-02-9分子式: C18H18O2 分子量: 266.33IUPAC Name: 4-[(2R,3R)-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenolSMILES: CC=CC1=CC2=C(C=C1)OC(C2C)C3=CC=C(C=C3)OInChIKey: GXJSAHXNLJFDPO-CGBXWHSCSA-NInChI: 1S/C18H18O2/c1-3-4-13-5-10-17-16(11-13)12(2)18(20-17)14-6-8-15(19)9-7-14/h3-12,18-19H,1-2H3/b4-3+/t12-,18-/m1/s1
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比拉瓦诺ACAS号: 2764-91-2分子式: C21H34O2 分子量: 318.49IUPAC Name: 3-[(E)-pentadec-8-enyl]benzene-1,2-diolSMILES: CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)OInChIKey: GWOCLAPCXDOJRL-BQYQJAHWSA-NInChI: 1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h7-8,15,17-18,22-23H,2-6,9-14,16H2,1H3/b8-7+
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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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沙米丁分子式: C21H22O7 分子量: 386.4IUPAC Name: [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbut-2-enoateSMILES: CC(=CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C)CInChIKey: FNVCLGWRMXTDSM-WOJBJXKFSA-NInChI: 1S/C21H22O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m1/s1
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油菜花甙CAS号: 84458-87-7分子量: 424.4SMILES: CC1([C@@H]([C@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CInChIKey: QAUDHOGPLBDVAX-GIDDHENUSA-NInChI: 1S/C20H24O10/c1-20(2)18(29-19-16(26)15(25)13(23)10(7-21)27-19)14(24)12-9(30-20)5-3-8-4-6-11(22)28-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10-,13-,14+,15+,16-,18-,19+/m1/s1
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泡桐素CAS号: 13040-46-5 Compound CID : 3084131分子式: C20H18O7 分子量: 370.35IUPAC Name: (3R,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-olSMILES: C1C2C(OCC2(C(O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6InChIKey: CAQZFLPWHBKTTR-WNISUXOKSA-NInChI: 1S/C20H18O7/c21-20-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(20)7-22-19(20)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18-19,21H,7-10H2/t13-,18-,19-,20-/m1/s1
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海南墨帕宁CAS号: 95360-22-8分子式: C17H18O6 分子量: 318.32IUPAC Name: [1-(7-methoxy-2-oxochromen-8-yl)-3-methyl-2-oxobutyl] acetateSMILES: CC(C)C(=O)C(C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(=O)CInChIKey: VLHOVPZUSXEINR-UHFFFAOYSA-NInChI: 1S/C17H18O6/c1-9(2)15(20)17(22-10(3)18)14-12(21-4)7-5-11-6-8-13(19)23-16(11)14/h5-9,17H,1-4H3
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