小分子和化合物库
选项
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L-[1-13C]葡萄糖CAS号: 478519-02-7分子式: C513CH12O6 分子量: 181.15IUPAC Name: (3S,4R,5R,6S)-6-(hydroxymethyl)(213C)oxane-2,3,4,5-tetrolSMILES: C(C1C(C(C(C(O1)O)O)O)O)OInChIKey: WQZGKKKJIJFFOK-WIZIAPGRSA-NInChI: 1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1/i6+1
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乙酰胆碱-d9氯化物CAS号: 344298-95-9分子式: C7H7D9ClNO2 分子量: 190.72IUPAC Name: 2-acetyloxyethyl-tris(trideuteriomethyl)azanium;chlorideSMILES: CC(=O)OCC[N+](C)(C)C.[Cl-]InChIKey: JUGOREOARAHOCO-WWMMTMLWSA-MInChI: 1S/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1/i2D3,3D3,4D3;
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富马酸13C4CAS号: 201595-62-2分子式: 13C4H4O4 分子量: 120.04IUPAC Name: (E)-(1,2,3,4-13C4)but-2-enedioic acidSMILES: C(=CC(=O)O)C(=O)OInChIKey: VZCYOOQTPOCHFL-BHBLSLFXSA-NInChI: 1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+/i1+1,2+1,3+1,4+1
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L-谷氨酸-15NCAS号: 21160-87-2分子式: C5H815NO4 分子量: 148.12IUPAC Name: (2S)-2-(15N)azanylpentanedioic acidSMILES: C(CC(=O)O)C(C(=O)O)NInChIKey: WHUUTDBJXJRKMK-OGWWSMAPSA-NInChI: 1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/i6+1
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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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L-亮氨酸-15NCAS号: 59935-31-8分子式: C6H1215NO2 分子量: 132.17IUPAC Name: (2S)-2-(15N)azanyl-4-methylpentanoic acidSMILES: CC(C)CC(C(=O)O)NInChIKey: ROHFNLRQFUQHCH-GEERXGHESA-NInChI: 1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1/i7+1
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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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1,7-二甲基黄嘌呤-2,4,5,6-¹³C₄-1,3,9-¹⁵N₃CAS号: 1173018-79-5分子式: C313C4H8N¹⁵N3O2 分子量: 187.12IUPAC Name: 1,7-dimethyl-3H-purine-2,6-dioneSMILES: CN1C=NC2=C1C(=O)N(C(=O)N2)CInChIKey: QUNWUDVFRNGTCO-UDYOVZSYSA-NInChI: 1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)/i4+1,5+1,6+1,7+1,8+1,9+1,11+1
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1-甲基黄嘌呤-2,4,5,6-¹³C₄, 1,3,9-¹⁵N₃CAS号: 1173018-69-3分子式: C6H6N4O2 分子量: 173.09IUPAC Name: 1-methyl-3,7-dihydropurine-2,6-dioneSMILES: CN1C(=O)C2=C(NC1=O)N=CN2InChIKey: MVOYJPOZRLFTCP-UDDVCBLJSA-NInChI: 1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)/i3+1,4+1,5+1,6+1,8+1,9+1,10+1
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2-甲氧基-¹³C,d₃-雌酮CAS号: 1217460-84-8分子式: C19H24O3 分子量: 301.4IUPAC Name: (8R,9S,13S,14S)-3-hydroxy-2-(113C)methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-oneSMILES: CC12CCC3C(C1CCC2=O)CCC4=CC(=C(C=C34)OC)OInChIKey: WHEUWNKSCXYKBU-IQEHBMMRSA-NInChI: 1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1/i2+1
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