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小分子和化合物库
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Boc-Leu-OH-1-¹³C一水合物CAS号: 201740-80-9分子式: (CH3)2CHCH2CH(NH-Boc)13CO2H·H2O 分子量: 250.3IUPAC Name: (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)pentanoic acid;hydrateSMILES: CC(C)CC(C(=O)O)NC(=O)OC(C)(C)C.OInChIKey: URQQEIOTRWJXBA-GQSAWZRISA-NInChI: 1S/C11H21NO4.H2O/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5;/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1H2/t8-;/m0./s1/i9+1;
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D-Glucos胺-1-¹³C盐酸盐CAS号: 143553-09-7分子式: C6H14ClNO5 分子量: 216.62IUPAC Name: (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)(213C)oxane-2,4,5-triol;hydrochlorideSMILES: C(C1C(C(C(C(O1)O)N)O)O)O.ClInChIKey: QKPLRMLTKYXDST-GVSDTCGFSA-NInChI: 1S/C6H13NO5.ClH/c7-3-5(10)4(9)2(1-8)12-6(3)11;/h2-6,8-11H,1,7H2;1H/t2-,3-,4-,5-,6?;/m1./s1/i6+1;
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D-乳糖-1-¹³C 一水合物CAS号: 287100-62-3分子式: C1113CH24O12 分子量: 361.3IUPAC Name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)(613C)oxan-3-yl]oxyoxane-3,4,5-triol;hydrateSMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O.OInChIKey: WSVLPVUVIUVCRA-FKZVOWNZSA-NInChI: 1S/C12H22O11.H2O/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17;/h3-20H,1-2H2;1H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+;/m1./s1/i11+1;
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D-甘露醇-1-¹³CCAS号: 132202-29-0分子式: 13CC5H14O6 分子量: 183.16IUPAC Name: (2R,3R,4R,5R)-(113C)hexane-1,2,3,4,5,6-hexolSMILES: C(C(C(C(C(CO)O)O)O)O)OInChIKey: FBPFZTCFMRRESA-CCCNNFAYSA-NInChI: 1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1/i1+1
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DL-丙氨酸-1-¹³CCAS号: 102029-81-2分子式: C213CH7NO2 分子量: 90.09IUPAC Name: 2-amino(113C)propanoic acidSMILES: CC(C(=O)O)NInChIKey: QNAYBMKLOCPYGJ-LBPDFUHNSA-NInChI: 1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/i3+1
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L-Asparagine-4-¹³C 一水合物CAS号: 286437-12-5分子式: H2N13COCH2CH(NH2)CO2H·H2O 分子量: 151.13IUPAC Name: (2S)-2,4-diamino-4-oxo(413C)butanoic acid;hydrateSMILES: C(C(C(=O)O)N)C(=O)N.OInChIKey: RBMGJIZCEWRQES-FWGDTYFGSA-NInChI: 1S/C4H8N2O3.H2O/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H2,6,7)(H,8,9);1H2/t2-;/m0./s1/i3+1;
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L-丙氨酸-1-¹³CCAS号: 21764-56-7分子式: CH3CH(NH2)13CO2H 分子量: 90.09IUPAC Name: (2S)-2-amino(113C)propanoic acidSMILES: CC(C(=O)O)NInChIKey: QNAYBMKLOCPYGJ-NSQKCYGPSA-NInChI: 1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i3+1
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L-丙氨酸-3-¹³CCAS号: 65163-25-9分子式: 13CH3CH(NH2)CO2H 分子量: 90.09IUPAC Name: (2S)-2-amino(313C)propanoic acidSMILES: CC(C(=O)O)NInChIKey: QNAYBMKLOCPYGJ-IJGDANSWSA-NInChI: 1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1+1
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L-亮氨酸-1-¹³CCAS号: 74292-94-7分子式: (CH3)2CHCH2CH(NH2)13CO2H 分子量: 132.17IUPAC Name: (2S)-2-amino-4-methyl(113C)pentanoic acidSMILES: CC(C)CC(C(=O)O)NInChIKey: ROHFNLRQFUQHCH-SANWUMGISA-NInChI: 1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1/i6+1
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L-天冬氨酸-1-¹³CCAS号: 81201-97-0分子式: HO2CCH2CH(NH2)13CO2H 分子量: 134.1IUPAC Name: (2S)-2-amino(113C)butanedioic acidSMILES: C(C(C(=O)O)N)C(=O)OInChIKey: CKLJMWTZIZZHCS-GZPBOPPUSA-NInChI: 1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/i4+1
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L-缬氨酸-1-¹³CCAS号: 81201-85-6分子式: (CH3)2CHCH(NH2)13CO2H 分子量: 118.14IUPAC Name: (2S)-2-amino-3-methyl(113C)butanoic acidSMILES: CC(C)C(C(=O)O)NInChIKey: KZSNJWFQEVHDMF-TXZHAAMZSA-NInChI: 1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i5+1
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L-苯丙氨酸-1-¹³CCAS号: 81201-86-7分子式: C6H5CH2CH(NH2)13CO2H 分子量: 166.18IUPAC Name: (2S)-2-amino-3-phenyl(113C)propanoic acidSMILES: C1=CC=C(C=C1)CC(C(=O)O)NInChIKey: COLNVLDHVKWLRT-DMSOPOIOSA-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/i9+1
