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小分子和化合物库
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他克莫司一水合物CAS号: 109581-93-3分子式: C44H69NO12 · H2O 分子量: 822.03IUPAC Name: See more
SMILES: CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC.OInChIKey: NWJQLQGQZSIBAF-MLAUYUEBSA-NInChI: See more -
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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盐酸金霉素分子式: C22H23ClN2O8·HCL 分子量: 515.34IUPAC Name: (4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochlorideSMILES: Cl.CN(C)[C@H]1[C@@H]2CC3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)OInChIKey: QYAPHLRPFNSDNH-MRFRVZCGSA-NInChI: 1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31);1H/t7-,8-,15-,21-,22-;/m0./s1
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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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N-(9-环丙基-1-氧代壬基)-N-羟基-β-丙氨酸CAS号: 1453071-47-0分子式: C15H27NO4 分子量: 285.38IUPAC Name: 3-[9-cyclopropylnonanoyl(hydroxy)amino]propanoic acidSMILES: C1CC1CCCCCCCCC(=O)N(CCC(=O)O)OInChIKey: NEHSERYKENINRH-UHFFFAOYSA-NInChI: 1S/C15H27NO4/c17-14(16(20)12-11-15(18)19)8-6-4-2-1-3-5-7-13-9-10-13/h13,20H,1-12H2,(H,18,19)
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S-腺苷-L-蛋氨酸碘盐分子式: C15H23IN6O5S 分子量: 526.35IUPAC Name: [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;iodideSMILES: C[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O.[I-]InChIKey: XQMWYLXPEGFCFT-XKGORWRGSA-NInChI: 1S/C15H22N6O5S.HI/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);1H/t7-,8+,10+,11+,14+,27?;/m0./s1
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Gamma-glutamylcysteine TFACAS号: 283159-88-6 Compound CID : 139035037分子式: C10H15F3N2O7S 分子量: 364.30IUPAC Name: (2S)-2-amino-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acidSMILES: C(CC(=O)NC(CS)C(=O)O)C(C(=O)O)N.C(=O)(C(F)(F)F)OInChIKey: WBAPFIMTGPKLNF-FHAQVOQBSA-NInChI: 1S/C8H14N2O5S.C2HF3O2/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15;3-2(4,5)1(6)7/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15);(H,6,7)/t4-,5-;/m0./s1
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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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