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小分子和化合物库
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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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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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伊班膦酸钠CAS号: 138844-81-2 Compound CID : 23670359分子式: C9H22NNaO7P2 分子量: 341.21IUPAC Name: sodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinateSMILES: CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)[O-].[Na+]InChIKey: LXLBEOAZMZAZND-UHFFFAOYSA-MInChI: 1S/C9H23NO7P2.Na/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);/q;+1/p-1
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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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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-丝氨酸-¹³C₃,¹⁵NCAS号: 202407-34-9 Compound CID : 71310240分子式: (¹³C)₃H₇(₁₅N)O₃ 分子量: 109.06SMILES: [13CH2]([C@@H]([13C](=O)O)[15NH2])O
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L-天冬氨酸-¹³C₄,¹⁵NCAS号: 202468-27-7分子式: HO213C13CH213CH(15NH2)13CO2H 分子量: 138.07IUPAC Name: (2S)-2-(15N)azanyl(1,2,3,4-13C4)butanedioic acidSMILES: C(C(C(=O)O)N)C(=O)OInChIKey: CKLJMWTZIZZHCS-NYTNKSBQSA-NInChI: 1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/i1+1,2+1,3+1,4+1,5+1
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