小分子和化合物库

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  1. 盐酸曲唑酮-d6
      规格或纯度 :
    • ≥96 atom% D,≥98%
    CAS号: 1181578-71-1        Compound CID : 45040566
    分子式: C19H17D6Cl2N5O        分子量: 414.36
    IUPAC Name: 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
    SMILES: C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl.Cl
    InChIKey: OHHDIOKRWWOXMT-BHIQTGFXSA-N
    InChI: 1S/C19H22ClN5O.ClH/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;/h1-3,5-7,9,15H,4,8,10-14H2;1H/i4D2,8D2,10D2;
  2. 鹅去氧胆酸-¹³C24
    CAS号: 52918-92-0
    分子式: C23(13C)H40O4        分子量: 393.56
    IUPAC Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl](113C)pentanoic acid
    SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
    InChIKey: RUDATBOHQWOJDD-NIOAGLPLSA-N
    InChI: 1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1/i21+1
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