小分子和化合物库
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异松黄酮CAS号: 64125-33-3分子式: C21H18O4 分子量: 334.37IUPAC Name: 5-methoxy-8,8-dimethyl-2-phenylpyrano[2,3-h]chromen-4-oneSMILES: CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C=C(O3)C4=CC=CC=C4)CInChIKey: DPAGRPSAFDXQDN-UHFFFAOYSA-NInChI: 1S/C21H18O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-12H,1-3H3
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异糖桥蛋白CAS号: 32727-29-0分子式: C21H24O9 分子量: 420.41IUPAC Name: (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triolSMILES: COC1=C(C=CC(=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OInChIKey: KLPUXMNQDCUPNO-DXKBKAGUSA-NInChI: 1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
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异香豆醇CAS号: 93780-80-4分子式: C20H26O5 分子量: 346.42IUPAC Name: (1R,8R,9R,10S)-3,4,9-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-oneSMILES: CC(C)C1=C(C(=C2C(=C1)C3C(C4C2(CCCC4(C)C)C(=O)O3)O)O)OInChIKey: UXVPWKDITRJELA-CLWJZODNSA-NInChI: 1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3/t15-,16+,17-,20-/m0/s1
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弧蛋白CAS号: 20362-31-6 Compound CID : 100528分子式: C27H34O11 分子量: 534.55IUPAC Name: (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-oneSMILES: COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OCInChIKey: XOJVHLIYNSOZOO-SWOBOCGESA-NInChI: See more
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戊烯内酯OCAS号: 93361-64-9 Compound CID : 125048分子式: C15H18O6 分子量: 294.3IUPAC Name: (1R,4aR,6aR,7R)-1-hydroxy-1-(hydroxymethyl)-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acidSMILES: CC1C2C=C(C3C2(C=C1C)C(C(=O)OC3)(CO)O)C(=O)OInChIKey: FWDDYLWFBHUEKH-MERSJFMSSA-NInChI: 1S/C15H18O6/c1-7-4-14-10(8(7)2)3-9(12(17)18)11(14)5-21-13(19)15(14,20)6-16/h3-4,8,10-11,16,20H,5-6H2,1-2H3,(H,17,18)/t8-,10+,11-,14?,15+/m0/s1
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拉米德CAS号: 27856-54-8 Compound CID : 443327分子式: C17H26O12 分子量: 422.38IUPAC Name: methyl (1S,4aR,6S,7R,7aS)-4a,6,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylateSMILES: CC1(C(CC2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O)OInChIKey: VFYACENSDOLJGQ-SNONCDODSA-NInChI: 1S/C17H26O12/c1-16(24)8(19)3-17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8+,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1
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木犀草素7-芸香苷CAS号: 20633-84-5分子式: C27H30O15 分子量: 594.52IUPAC Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-oneSMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)OInChIKey: MGYBYJXAXUBTQF-FOBVWLSUSA-NInChI: See more
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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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