小分子和化合物库

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  1. SR 142948 水合物,NTS受体拮抗剂, NTS 1 受体拮抗剂
    CAS号: 184162-64-9
    分子式: C39H51N5O6·xH2O        分子量: 685.86(anhydrous)
    IUPAC Name: 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
    SMILES: CC(C)C1=C(C=CC(=C1)C(=O)N(C)CCCN(C)C)N2C(=CC(=N2)C(=O)NC3(C4CC5CC(C4)CC3C5)C(=O)O)C6=C(C=CC=C6OC)OC
    InChIKey: LWULHXVBLMWCHO-UHFFFAOYSA-N
    InChI: 1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14See more
  2. 牛磺胆酸钠 水合物
    CAS号: 345909-26-4        EC号: 205-653-7
    分子式: C26H44NNaO7S · xH2O        分子量: 537.68 (anhydrous basis)
    IUPAC Name: sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonSee more
    SMILES: [Na+].[H]O[H].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@H](CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O
    InChIKey: RDAJAQDLEFHVNR-NEMAEHQESA-M
    InChI: 1S/C26H45NO7S.Na.H2O/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);;1H2/q;+1;/p-1/tSee more
  3. 芒柄花苷
      规格或纯度 :
    • ≥97%(HPLC)
    CAS号: 486-62-4
    分子式: C22H22O9        分子量: 430.4
    IUPAC Name: 3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
    SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O
    InChIKey: MGJLSBDCWOSMHL-MIUGBVLSSA-N
    InChI: 1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
  4. 酸枣仁皂苷 A
      规格或纯度 :
    • ≥97%(HPLC)
    CAS号: 55466-04-1
    分子式: C58H94O26        分子量: 1207.35
    IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]See more
    SMILES: CC(C)=C[C@@H](C[C@@]1(O)C)O[C@]2(OC3)[C@@]1([H])[C@@]4([H])CC[C@@]5([H])[C@@]([C@]43C2)(C)CC[C@@]6([H])C(C)(C)[C@@H](O[C@@](OC[C@@H]7O)([H])[C@H](O[C@]8([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H]7O[See more
    InChIKey: KVKRFLVYJLIZFD-OQVAHBRNSA-N
    InChI: 1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-See more
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