小分子和化合物库
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菜油甾醇分子式: C28H48O 分子量: 400.68IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-olSMILES: CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)CInChIKey: SGNBVLSWZMBQTH-PODYLUTMSA-NInChI: 1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
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桂酸桂酯分子式: C6H5CH=CHCO2CH2CH=CHC6H5 分子量: 264.32IUPAC Name: [(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoateSMILES: C1=CC=C(C=C1)C=CCOC(=O)C=CC2=CC=CC=C2InChIKey: NQBWNECTZUOWID-MZXMXVKLSA-NInChI: 1S/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2/b12-7+,14-13+
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姜黄素分子式: C21H20O6 分子量: 368.38IUPAC Name: (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dioneSMILES: COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)OInChIKey: VFLDPWHFBUODDF-FCXRPNKRSA-NInChI: 1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
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枞酸乙酯CAS号: 631-71-0分子式: C22H34O2 分子量: 330.51IUPAC Name: ethyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylateSMILES: CCOC(=O)C1(CCCC2(C1CC=C3C2CCC(=C3)C(C)C)C)CInChIKey: AGUBCDYYAKENKG-YVNJGZBMSA-NInChI: 1S/C22H34O2/c1-6-24-20(23)22(5)13-7-12-21(4)18-10-8-16(15(2)3)14-17(18)9-11-19(21)22/h9,14-15,18-19H,6-8,10-13H2,1-5H3/t18-,19+,21+,22+/m0/s1
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甲基紫罗兰酮(α,β-位的混合物,α-正为主)CAS号: 7779-30-8分子式: C14H22O 分子量: 206.33IUPAC Name: (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-oneSMILES: CCC(=O)C=CC1C(=CCCC1(C)C)CInChIKey: VPKMGDRERYMTJX-CMDGGOBGSA-NInChI: 1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/b9-8+
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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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