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小分子和化合物库
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伊曲康唑-d5 (主要)CAS号: 1217510-38-7分子式: C35H33D5Cl2N8O4 分子量: 710.66IUPAC Name: 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3,3,4,4,4-pentadeuteriobutan-2-yl)-1,2,4-triazol-3-oneSMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)ClInChIKey: VHVPQPYKVGDNFY-VXTATNQMSA-NInChI: See more
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4-氧代-5-苯基戊酸CAS号: 3183-15-1分子式: C11H12O3 分子量: 192.21IUPAC Name: 4-oxo-5-phenylpentanoic acidSMILES: C1=CC=C(C=C1)CC(=O)CCC(=O)OInChIKey: LTNSOYZGFPWHOF-UHFFFAOYSA-NInChI: 1S/C11H12O3/c12-10(6-7-11(13)14)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)
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7-羟基-6-甲氧基二氢黄酮醇CAS号: 34050-66-3分子式: C16H14O5 分子量: 286.28IUPAC Name: (2R,3R)-3,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-oneSMILES: COC1=C(C=C2C(=C1)C(=O)C(C(O2)C3=CC=CC=C3)O)OInChIKey: GUMFPOIJOXLCLA-JKSUJKDBSA-NInChI: 1S/C16H14O5/c1-20-13-7-10-12(8-11(13)17)21-16(15(19)14(10)18)9-5-3-2-4-6-9/h2-8,15-17,19H,1H3/t15-,16+/m0/s1
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D-葡萄糖-¹³C₆,1,2,3,4,5,6,6-d₇CAS号: 201417-01-8分子式: 13C6H5D7O6 分子量: 193.15IUPAC Name: (2R,3S,4R,5R)-1,2,3,4,5,6,6-heptadeuterio-2,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-1-oneSMILES: C(C(C(C(C(C=O)O)O)O)O)OInChIKey: GZCGUPFRVQAUEE-VVZLUFAVSA-NInChI: 1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1/i1+1D,2+1D2,3+1D,4+1D,5+1D,6+1D
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头骨黄酮IICAS号: 55084-08-7 Compound CID : 124211分子式: C19H18O8 分子量: 374.34IUPAC Name: 5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxychromen-4-oneSMILES: COC1=CC=CC(=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)OInChIKey: GMQFOKBGMKVUQZ-UHFFFAOYSA-NInChI: 1S/C19H18O8/c1-23-11-7-5-6-9(20)13(11)12-8-10(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3
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奇普卡辛DCAS号: 948574-00-3分子量: 422.39SMILES: O=C(C1=C(C=C(C=C1C)OC)OC)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N(C(N3)=O)C=CC3=O)COInChIKey: LQYPUZKOEZWGBX-BASLNEPJSA-NInChI: 1S/C19H22N2O9/c1-9-6-10(27-2)7-11(28-3)14(9)18(25)30-16-12(8-22)29-17(15(16)24)21-5-4-13(23)20-19(21)26/h4-7,12,15-17,22,24H,8H2,1-3H3,(H,20,23,26)/t12-,15-,16-,17-/m1/s1
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撇脂分子式: C15H16O8 分子量: 324.28IUPAC Name: 7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-oneSMILES: C1=CC(=CC2=C1C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)OInChIKey: VPAOSFFTKWUGAD-TVKJYDDYSA-NInChI: 1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12-,13+,14-,15-/m1/s1
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皂甙BCAS号: 95645-52-6分子量: 328.36SMILES: O[C@@H]([C@@H](O[C@@H]([C@H]1O)CO)OC2=C(C)C=C(O)C(C(C)C)=C2)[C@H]1OInChIKey: XFPSRAYOBUHKRV-IBEHDNSVSA-NInChI: 1S/C16H24O7/c1-7(2)9-5-11(8(3)4-10(9)18)22-16-15(21)14(20)13(19)12(6-17)23-16/h4-5,7,12-21H,6H2,1-3H3/t12-,13-,14+,15-,16-/m1/s1
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胡椒油ACAS号: 30505-92-1 Compound CID : 11141599分子式: C19H25NO3 分子量: 315.41IUPAC Name: (E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhept-6-en-1-oneSMILES: C1CCN(CC1)C(=O)CCCCC=CC2=CC3=C(C=C2)OCO3InChIKey: MIWPBXQTBYPJEF-XBXARRHUSA-NInChI: 1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4,8,10-11,14H,1-3,5-7,9,12-13,15H2/b8-4+
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锌醇CAS号: 17811-28-8 Compound CID : 87317分子式: C15H22O4 分子量: 266.33IUPAC Name: [2-(hydroxymethyl)-3-methoxy-4-methyl-5-(3-methylbut-2-enoxy)phenyl]methanolSMILES: CC1=C(C=C(C(=C1OC)CO)CO)OCC=C(C)CInChIKey: DUMQPTRUYCCSEZ-UHFFFAOYSA-NInChI: 1S/C15H22O4/c1-10(2)5-6-19-14-7-12(8-16)13(9-17)15(18-4)11(14)3/h5,7,16-17H,6,8-9H2,1-4H3
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