小分子和化合物库
选项
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乙酸异龙脑酯分子式: C12H20O2 分子量: 196.29IUPAC Name: [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetateSMILES: CC(=O)OC1CC2CCC1(C2(C)C)CInChIKey: KGEKLUUHTZCSIP-JBLDHEPKSA-NInChI: 1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m0/s1
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胡椒酮(对映异构体的混合物, 以(R)-(-)-型为主)CAS号: 89-81-6分子式: C10H16O 分子量: 152.24IUPAC Name: 3-methyl-6-propan-2-ylcyclohex-2-en-1-oneSMILES: CC1=CC(=O)C(CC1)C(C)CInChIKey: YSTPAHQEHQSRJD-UHFFFAOYSA-NInChI: 1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3
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扁桃酸3,3,5-三甲基环己酯 (异构体混合物)分子式: C17H24O3 分子量: 276.38IUPAC Name: (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetateSMILES: CC1CC(CC(C1)(C)C)OC(=O)C(C2=CC=CC=C2)OInChIKey: WZHCOOQXZCIUNC-UHFFFAOYSA-NInChI: 1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3
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D-葡萄糖-1,2,3,4,5,6,6-d7CAS号: 23403-54-5分子式: C6H5D7O6 分子量: 187.2IUPAC Name: (3R,4S,5S,6R)-2,3,4,5,6-pentadeuterio-6-[dideuterio(hydroxy)methyl]oxane-2,3,4,5-tetrolSMILES: C(C1C(C(C(C(O1)O)O)O)O)OInChIKey: WQZGKKKJIJFFOK-QCQRZMBHSA-NInChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1/i1D2,2D,3D,4D,5D,6D
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2',4'-二羟基-4-丙炔氧基查尔酮CAS号: 1158019-66-9分子式: C20H20O4 分子量: 324.37IUPAC Name: (E)-1-(2,4-dihydroxyphenyl)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-oneSMILES: CC(=CCOC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)CInChIKey: VVSZRCIUFBADJQ-BJMVGYQFSA-NInChI: 1S/C20H20O4/c1-14(2)11-12-24-17-7-3-15(4-8-17)5-10-19(22)18-9-6-16(21)13-20(18)23/h3-11,13,21,23H,12H2,1-2H3/b10-5+
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4',5,7-三羟基-6,8-二pr烯基异flavoneCAS号: 51225-28-6 Compound CID : 480783分子式: C25H26O5 分子量: 406.47IUPAC Name: 5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-oneSMILES: CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)CC=C(C)C)O)CInChIKey: UCHYSPNEUSDFQR-UHFFFAOYSA-NInChI: 1S/C25H26O5/c1-14(2)5-11-18-22(27)19(12-6-15(3)4)25-21(23(18)28)24(29)20(13-30-25)16-7-9-17(26)10-8-16/h5-10,13,26-28H,11-12H2,1-4H3
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单宁ECAS号: 97938-29-9 Compound CID : 21607628分子式: C28H38O17 分子量: 646.59IUPAC Name: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-methoxychromen-2-oneSMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C4C=CC(=O)OC4=C3)OC)OC5C(C(C(C(O5)C)O)O)O)O)O)O)O)OInChIKey: LLQBCHODNVGKSF-RVXDDWIJSA-NInChI: See more
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维生素D₃(6,19,19-d₃)溶液CAS号: 80666-48-4 EC号: 200-673-2 (unlabeled)分子式: C27D3H41O 分子量: 387.66IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-deuterioethylidene]-4-(dideuteriomethylidene)cyclohexan-1-olSMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)CInChIKey: QYSXJUFSXHHAJI-GLSUUORTSA-NInChI: 1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1/i3D2,13D
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维生素D₃(6,19,19-d₃)溶液CAS号: 80666-48-4 EC号: 200-673-2 (unlabeled)分子式: C27D3H41O 分子量: 387.66IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-deuterioethylidene]-4-(dideuteriomethylidene)cyclohexan-1-olSMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)CInChIKey: QYSXJUFSXHHAJI-GLSUUORTSA-NInChI: 1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1/i3D2,13D
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花青素 3-O-[β-D-吡喃木糖基-(1,2)-[(4-羟基-3-甲氧基肉桂酰基)-(6)-β-D-吡喃葡萄糖基-(1,6 )]-β-D-吡喃半乳糖苷]CAS号: 142561-99-7 Compound CID : 56776253分子式: C42H47O23+ 分子量: 919.81IUPAC Name: See moreSMILES: COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4=CC5=C(C=C(C=C5[O+]=C4C6=CC(=C(C=C6)O)O)O)O)OC7C(C(C(CO7)O)O)O)O)O)O)O)O)OInChI: See more
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醋栗单宁CAS号: 76746-56-0分子量: 468.37SMILES: OC1=C(O)C(O)=CC(C(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(C3=CC(O)=C(O)C(O)=C3)=O)OC2)=O)=C1InChIKey: IGKWMHUOBKCUQU-LTCOOKNTSA-NInChI: 1S/C20H20O13/c21-9-1-7(2-10(22)15(9)25)19(29)32-5-13-17(27)18(28)14(6-31-13)33-20(30)8-3-11(23)16(26)12(24)4-8/h1-4,13-14,17-18,21-28H,5-6H2/t13-,14+,17-,18-/m1/s1
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![花青素 3-O-[β-D-吡喃木糖基-(1,2)-[(4-羟基-3-甲氧基肉桂酰基)-(6)-β-D-吡喃葡萄糖基-(1,6 )]-β-D-吡喃半乳糖苷]](https://mgt-cn248-dev.env.aladdin-e.com/media/catalog/product/cache/376550291f0b07c370a96cc20f301bc2/C/4/C463114_1.png)
