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小分子和化合物库
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七叶苷（倍半水）CAS号: 66778-17-4 Compound CID : 16211025分子式: C15H16O9 · 1.5H2O 分子量: 367.31IUPAC Name: 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;hydrateSMILES: C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O.OInChIKey: CQYPGSKIFJFVDQ-QWFKVUSTSA-NInChI: 1S/C15H16O9.H2O/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17;/h1-4,10,12-17,19-21H,5H2;1H2/t10-,12-,13+,14-,15-;/m1./s1
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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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1-十六进制-d₃₃-醇CAS号: 284474-73-3分子式: CD3(CD2)14CD2OH 分子量: 275.64IUPAC Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontadeuteriohexadecan-1-olSMILES: CCCCCCCCCCCCCCCCOInChIKey: BXWNKGSJHAJOGX-TUWMXWROSA-NInChI: 1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2,15D2,16D2
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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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D-糖酸钙四水合物CAS号: 5793-89-5分子式: C6H8CaO8·4H2O 分子量: 320.3IUPAC Name: calcium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate;tetrahydrateSMILES: C(C(C(C(=O)[O-])O)O)(C(C(=O)[O-])O)O.O.O.O.O.[Ca+2]InChIKey: ZQWFSIZRQANUDA-WQMSYZFBSA-LInChI: 1S/C6H10O8.Ca.4H2O/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;;;;;/h1-4,7-10H,(H,11,12)(H,13,14);;4*1H2/q;+2;;;;/p-2/t1-,2-,3-,4+;;;;;/m0...../s1
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L-丙氨酸-2,3,3,3-d₄CAS号: 18806-29-6分子式: CD3CD(NH2)CO2H 分子量: 93.12IUPAC Name: (2S)-2-amino-2,3,3,3-tetradeuteriopropanoic acidSMILES: CC(C(=O)O)NInChIKey: QNAYBMKLOCPYGJ-IALWIIEESA-NInChI: 1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1D3,2D
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L-苯基-d₅-丙氨酸-2,3,3-d₃CAS号: 17942-32-4分子式: C6D5CD2CD(NH2)CO2H 分子量: 173.24IUPAC Name: (2S)-2-amino-2,3,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acidSMILES: C1=CC=C(C=C1)CC(C(=O)O)NInChIKey: COLNVLDHVKWLRT-WYMAAGAPSA-NInChI: 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/i1D,2D,3D,4D,5D,6D2,8D
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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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L-酪氨酸-(苯基-3,5-d₂)CAS号: 30811-19-9分子式: 4-(HO)C6H2D2CH2CH(NH2)CO2H 分子量: 183.2IUPAC Name: (2S)-2-amino-3-(3,5-dideuterio-4-hydroxyphenyl)propanoic acidSMILES: C1=CC(=CC=C1CC(C(=O)O)N)OInChIKey: OUYCCCASQSFEME-ZQCIBQAJSA-NInChI: 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/i3D,4D
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L-酪氨酸-(苯基-d₄)CAS号: 62595-14-6分子式: 4-(HO)C6D4CH2CH(NH2)CO2H 分子量: 185.21IUPAC Name: (2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)propanoic acidSMILES: C1=CC(=CC=C1CC(C(=O)O)N)OInChIKey: OUYCCCASQSFEME-FCDGGRDXSA-NInChI: 1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/i1D,2D,3D,4D
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双酚 A-(二甲基-d₆)CAS号: 86588-58-1分子式: C15D6H10O2 分子量: 234.32IUPAC Name: 4-[1,1,1,3,3,3-hexadeuterio-2-(4-hydroxyphenyl)propan-2-yl]phenolSMILES: CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OInChIKey: IISBACLAFKSPIT-WFGJKAKNSA-NInChI: 1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3/i1D3,2D3
