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小分子和化合物库
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L-丙氨酸-2-¹³CCAS号: 62656-85-3分子式: CH313CH(NH2)CO2H 分子量: 90.09IUPAC Name: (2S)-2-amino(213C)propanoic acidSMILES: CC(C(=O)O)NInChIKey: QNAYBMKLOCPYGJ-JACJRKFSSA-NInChI: 1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i2+1
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L-丝氨酸-1-¹³CCAS号: 81201-84-5分子式: HOCH2CH(NH2)13CO2H 分子量: 106.09IUPAC Name: (2S)-2-amino-3-hydroxy(113C)propanoic acidSMILES: C(C(C(=O)O)N)OInChIKey: MTCFGRXMJLQNBG-NSQKCYGPSA-NInChI: 1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1/i3+1
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L-甲硫氨酸-(甲基-¹³C)CAS号: 49705-26-2分子式: 13CH3SCH2CH2CH(NH2)CO2H 分子量: 150.2IUPAC Name: (2S)-2-amino-4-(113C)methylsulfanylbutanoic acidSMILES: CSCCC(C(=O)O)NInChIKey: FFEARJCKVFRZRR-YWQIHCTDSA-NInChI: 1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i1+1
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L-精氨酸-¹³C₆盐酸盐CAS号: 201740-91-2分子式: 13C6H14N4O2· HCl 分子量: 216.62IUPAC Name: (2S)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochlorideSMILES: C(CC(C(=O)O)N)CN=C(N)N.ClInChIKey: KWTQSFXGGICVPE-BJPSCUOKSA-NInChI: 1S/C6H14N4O2.ClH/c7-4(5(11)12)2-1-3-10-6(8)9;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H/t4-;/m0./s1/i1+1,2+1,3+1,4+1,5+1,6+1;
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L-酪氨酸-1-¹³CCAS号: 110622-46-3分子式: C9H11NO3 分子量: 182.18IUPAC Name: (2S)-2-amino-3-(4-hydroxyphenyl)(113C)propanoic acidSMILES: C1=CC(=CC=C1CC(C(=O)O)N)OInChIKey: OUYCCCASQSFEME-DMSOPOIOSA-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/i9+1
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乙酰乙酸乙酯-1,2,3,4-¹³C₄CAS号: 84508-55-4分子式: C213C4H10O3 分子量: 134.11IUPAC Name: ethyl 3-oxo(1,2,3,4-13C4)butanoateSMILES: CCOC(=O)CC(=O)CInChIKey: XYIBRDXRRQCHLP-XMUWKQMQSA-NInChI: 1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3/i2+1,4+1,5+1,6+1
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乙酰乙酸乙酯-3-¹³CCAS号: 61973-42-0分子式: CH313COCH2CO2CH2CH3 分子量: 131.13IUPAC Name: ethyl 3-oxo(313C)butanoateSMILES: CCOC(=O)CC(=O)CInChIKey: XYIBRDXRRQCHLP-HOSYLAQJSA-NInChI: 1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3/i5+1
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孕酮-2,3,4-¹³C₃CAS号: 327048-87-3分子式: C21H30O2 分子量: 317.44IUPAC Name: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-oneSMILES: CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)CInChIKey: RJKFOVLPORLFTN-TZDZRSEPSA-NInChI: 1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1/i8+1,12+1,15+1
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甘油三(棕榈酸酯-1-¹³C)CAS号: 168294-57-3分子式: C48(13C)3H98O6 分子量: 810.3IUPAC Name: 2,3-di((113C)hexadecanoyloxy)propyl (113C)hexadecanoateSMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCInChIKey: PVNIQBQSYATKKL-SRWOPVBSSA-NInChI: See more
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甘油三(油酸酯-1-¹³C)CAS号: 82005-46-7分子式: C54(13C)3H104O6 分子量: 888.41IUPAC Name: 2,3-bis[[(Z)-(113C)octadec-9-enoyl]oxy]propyl (Z)-(113C)octadec-9-enoateSMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCCInChIKey: PHYFQTYBJUILEZ-UBEHWWNBSA-NInChI: See more
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阿魏酸-1,2,3-¹³C₃CAS号: 1261170-81-3分子式: C10H10O4 分子量: 194.18IUPAC Name: 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acidSMILES: COC1=C(C=CC(=C1)C=CC(=O)O)OInChIKey: KSEBMYQBYZTDHS-UHFFFAOYSA-NInChI: 1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)
