小分子和化合物库

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8 项目

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  1. 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: 322.4
    IUPAC Name: (4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
    SMILES: CC1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O
    InChIKey: DWTTZBARDOXEAM-GXTWGEPZSA-N
    InChI: 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
  2. 他莫西芬
    CAS号 : 10540-29-1       
    分子式: C26H29NO        分子量: 371.51
    IUPAC Name: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
    SMILES: CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3
    InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
    InChI: InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
  3. 双酚A
    CAS号 : 80-05-7        Compound CID : 6623
    分子式: C15H16O2        分子量: 228.29
    IUPAC Name: 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
    SMILES: CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
    InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N
    InChI: InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
  4. 雌三醇
    CAS号 : 50-27-1        Compound CID : 5756
    分子式: C18H24O3        分子量: 288.38
    IUPAC Name: (8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
    SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
    InChIKey: PROQIPRRNZUXQM-ZXXIGWHRSA-N
    InChI: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
  5. 雌酮
    CAS号 : 53-16-7        Compound CID : 5870
    分子式: C18H22O2        分子量: 270.37
    IUPAC Name: (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
    SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
    InChIKey: DNXHEGUUPJUMQT-CBZIJGRNSA-N
    InChI: 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
  6. 雌二醇
    CAS号 : 50-28-2        Compound CID : 5757
    分子式: C18H24O2        分子量: 272.38
    IUPAC Name: (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
    SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
    InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
    InChI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
  7. 金雀异黄酮
    CAS号 : 446-72-0        Compound CID : 5280961
    分子式: C15H10O5        分子量: 270.24
    IUPAC Name: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
    SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
    InChIKey: TZBJGXHYKVUXJN-UHFFFAOYSA-N
    InChI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
  8. 六氯酚
    CAS号 : 70-30-4        Compound CID : 3598
    分子式: CH2[C6H(Cl)3OH]2        分子量: 406.9
    IUPAC Name: 3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol
    SMILES: C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl
    InChIKey: ACGUYXCXAPNIKK-UHFFFAOYSA-N
    InChI: InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
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