小分子和化合物库

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9 项目

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  1. 槲皮苷
    CAS号 : 522-12-3        Compound CID : 5280459
    分子式: C21H20O11        分子量: 448.38
    IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
    SMILES: CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
    InChIKey: OXGUCUVFOIWWQJ-HQBVPOQASA-N
    InChI: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
  2. 槲皮素
    CAS号 : 117-39-5       
    分子式: C15H10O7        分子量: 302.24
    IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
    SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
    InChIKey: REFJWTPEDVJJIY-UHFFFAOYSA-N
    InChI: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
  3. 糖精
    CAS号 : 81-07-2        Compound CID : 5143
    分子式: C7H5NO3S        分子量: 183.18
    IUPAC Name: 1,1-dioxo-1,2-benzothiazol-3-one
    SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O
    InChIKey: CVHZOJJKTDOEJC-UHFFFAOYSA-N
    InChI: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
  4. 绿原酸
    CAS号 : 327-97-9        Compound CID : 1794427
    分子式: C16H18O9        分子量: 354.31
    IUPAC Name: (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
    SMILES: O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O
    InChIKey: CWVRJTMFETXNAD-JUHZACGLSA-N
    InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
  5. 4-香豆酸
    CAS号 : 501-98-4        Compound CID : 637542
    分子式: C9H8O3        分子量: 164.16
    IUPAC Name: (E)-3-(4-hydroxyphenyl)prop-2-enoic acid
    SMILES: C1=CC(=CC=C1C=CC(=O)O)O
    InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
    InChI: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
  6. 异甘草素
    CAS号 : 961-29-5        Compound CID : 638278
    分子式: C15H12O4        分子量: 256.25
    IUPAC Name: (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
    SMILES: C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O
    InChIKey: DXDRHHKMWQZJHT-FPYGCLRLSA-N
    InChI: InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+
  7. 异绿原酸B
    CAS号 : 14534-61-3        Compound CID : 5281780
    分子式: C25H24O12        分子量: 516.46
    IUPAC Name: (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
    SMILES: C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O
    InChIKey: UFCLZKMFXSILNL-PSEXTPKNSA-N
    InChI: InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
  8. 木犀草素
    CAS号 : 491-70-3        Compound CID : 5280445
    分子式: C15H10O6        分子量: 286.24
    IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
    SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
    InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N
    InChI: InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
  9. 对羟基肉桂酸
    CAS号 : 7400-08-0        Compound CID : 637542
    分子式: C9H8O3        分子量: 164.16
    IUPAC Name: (E)-3-(4-hydroxyphenyl)prop-2-enoic acid
    SMILES: C1=CC(=CC=C1C=CC(=O)O)O
    InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
    InChI: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
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