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小分子和化合物库
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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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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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肉豆蔻酸-1-（¹³C）CAS号: 57677-52-8 EC号: 208-875-2 (unlabeled)分子式: C13(13C)H28O2 分子量: 229.36IUPAC Name: (113C)tetradecanoic acidSMILES: CCCCCCCCCCCCCC(=O)OInChIKey: TUNFSRHWOTWDNC-UJKGMGNHSA-NInChI: 1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/i14+1
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25-羟基维生素D₃-23,24,25,26,27-¹³C₅溶液CAS号: 19356-17-3分子式: C27H44O2 分子量: 400.64IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-olSMILES: CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)CInChIKey: JWUBBDSIWDLEOM-DTOXIADCSA-NInChI: 1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1
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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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L-赖氨酸-¹³C₆盐酸盐CAS号: 1228077-86-8分子式: H2N(13CH2)413CH(NH2)13CO2H·HCl 分子量: 188.6IUPAC Name: (2S)-2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid;hydrochlorideSMILES: C(CCN)CC(C(=O)O)N.ClInChIKey: BVHLGVCQOALMSV-BOBMYJBMSA-NInChI: 1S/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H/t5-;/m0./s1/i1+1,2+1,3+1,4+1,5+1,6+1;
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叶酸-(谷氨酸-¹³C₅)CAS号: 1207282-75-4分子式: 13C5C14H19N7O6 分子量: 446.36IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioic acidSMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)NInChIKey: OVBPIULPVIDEAO-BCTWCYHZSA-NInChI: See more
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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
