小分子和化合物库
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LY500307,雌激素受体β激动剂CAS号 : 533884-09-2 Compound CID : 10286159分子式: C18H18O3 分子量: 282.33IUPAC Name: (3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-olSMILES: C1CC2C(C1)C3=C(C=CC(=C3)O)OC2C4=CC=C(C=C4)OInChIKey: XIESSJVMWNJCGZ-VKJFTORMSA-NInChI: InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1
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乙腈中α-玉米赤霉醇溶液标准物质CAS号 : 26538-44-3 Compound CID : 2999413分子式: C18H26O5 分子量: 322.4IUPAC Name: (4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-oneSMILES: CC1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)OInChIKey: DWTTZBARDOXEAM-GXTWGEPZSA-NInChI: InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1
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己烯雌酚标准物质分子式: C18H20O2 分子量: 268.35IUPAC Name: 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenolSMILES: CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)OInChIKey: RGLYKWWBQGJZGM-ISLYRVAYSA-NInChI: InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
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己烯雌酚分子式: C18H20O2 分子量: 268.35IUPAC Name: 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenolSMILES: CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)OInChIKey: RGLYKWWBQGJZGM-ISLYRVAYSA-NInChI: InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
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雌酮分子式: C18H22O2 分子量: 270.37IUPAC Name: (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-oneSMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OInChIKey: DNXHEGUUPJUMQT-CBZIJGRNSA-NInChI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
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己烯雌酚,顺式和反式异构体混合物分子式: C18H20O2 分子量: 268.36IUPAC Name: 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenolSMILES: CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)OInChIKey: RGLYKWWBQGJZGM-ISLYRVAYSA-NInChI: InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
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(R)-DPN,DPN的对映异构体CAS号 : 524047-78-7分子式: C15H13NO2 分子量: 239.27IUPAC Name: (2R)-2,3-bis(4-hydroxyphenyl)propanenitrileSMILES: C1=CC(=CC=C1CC(C#N)C2=CC=C(C=C2)O)OInChIKey: GHZHWDWADLAOIQ-ZDUSSCGKSA-NInChI: InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m0/s1
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FERb 033,ERβ激动剂CAS号 : 1111084-78-6 Compound CID : 135931707分子式: C13H9ClFNO3 分子量: 281.67IUPAC Name: 2-chloro-3-(3-fluoro-4-hydroxyphenyl)-6-[(E)-hydroxyiminomethyl]phenolSMILES: C1=CC(=C(C=C1C2=C(C(=C(C=C2)C=NO)O)Cl)F)OInChIKey: LRRMQNGSYOUANY-OMCISZLKSA-NInChI: InChI=1S/C13H9ClFNO3/c14-12-9(3-1-8(6-16-19)13(12)18)7-2-4-11(17)10(15)5-7/h1-6,17-19H/b16-6+
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8-异戊烯基柚皮素CAS号 : 68682-02-0 Compound CID : 509245分子式: C20H20O5 分子量: 340.37IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-oneSMILES: CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=C(C=C3)O)CInChIKey: LPEPZZAVFJPLNZ-UHFFFAOYSA-NInChI: InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3
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PipendoxifeneCAS号 : 198480-55-6 Compound CID : 6433099分子式: C29H32N2O3 分子量: 456.58IUPAC Name: 2-(4-hydroxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-olSMILES: CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)OInChIKey: JICOGKJOQXTAIP-UHFFFAOYSA-NInChI: InChI=1S/C29H32N2O3/c1-21-27-19-25(33)11-14-28(27)31(29(21)23-7-9-24(32)10-8-23)20-22-5-12-26(13-6-22)34-18-17-30-15-3-2-4-16-30/h5-14,19,32-33H,2-4,15-18,20H2,1H3
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外消旋-拉索昔芬CAS号 : 180915-78-0 Compound CID : 216416分子式: C28H31NO2 分子量: 413.55IUPAC Name: (5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-olSMILES: C1CCN(C1)CCOC2=CC=C(C=C2)C3C(CCC4=C3C=CC(=C4)O)C5=CC=CC=C5InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-NInChI: InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1
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拉索昔芬CAS号 : 180916-16-9分子式: C28H31NO2 分子量: 413.55IUPAC Name: (5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-olSMILES: C1CCN(C1)CCOC2=CC=C(C=C2)C3C(CCC4=C3C=CC(=C4)O)C5=CC=CC=C5InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-NInChI: InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1
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