Chem
J-GLOBAL ID：202007007909205410   Nikkaji number：J3.753.617B

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ラパリン-1
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C91H138N12O24
Molecular formula furigana： C91-H138-N12-O24
Molecular weight： 1784.165
InChI： InChI=1S/C91H138N12O24/c1-60-18-12-11-13-19-61(2)76(112-8)55-70-24-21-66(7)91(111,127-70)85(108)88(109)102-29-16-14-20-72(102)89(110)125-77(56-73(104)62(3)51-65(6)83(107)84(114-10)82(106)64(5)50-60)63(4)52-67-22-25-75(78(53-67)113-9)124-49-48-123-58-69-57-101(100-98-69)31-33-116-35-37-118-39-41-120-43-45-122-47-46-121-44-42-119-40-38-117-36-34-115-32-27-79(105)94-28-15-17-30-103-87-80(86(92)95-59-96-87)81(99-103)68-23-26-74-71(54-68)97-90(93)126-74/h11-13,18-19,23,26,51,54,57,59-60,62-64,66-67,70,72,75-78,83-84,107,111H,14-17,20-22,24-25,27-50,52-53,55-56,58H2,1-10H3,(H2,93,97)(H,94,105)(H2,92,95,96)/b13-11-,18-12-,61-19-,65-51-/t60-,62-,63-,64-,66-,67-,70+,72-,75?,76-,77+,78-,83+,84+,91-/m1/s1
InChI key： QDOGZMBPRITPMZ-PKZGRWOKSA-N
SMILES： O([C@@H]1[C@H](OC)C[C@H](CC1)C[C@H]([C@H]1OC(=O)[C@@H]2N(CCCC2)C(=O)C(=O)[C@@]2(O[C@@H](CC[C@H]2C)C[C@@H](OC)/C(=C\C=C/C=C\[C@H](C[C@H](C(=O)[C@H](OC)[C@@H](O)/C(=C\[C@H](C(=O)C1)C)/C)C)C)/C)O)C)CCOCc1nnn(c1)CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn1nc(c2c1ncnc2N)c1cc2nc(oc2cc1)N
Systematic name  (2)：
  • N-{4-[4-アミノ-3-(2-アミノ-1,3-ベンゾオキサゾール-5-イル)-1H-ピラゾロ[3,4-d]ピリミジン-1-イル]ブチル}-1-{4-[(2-{[(1S,2R,4R)-4-[(2R)-2-[(1R,9R,12S,15R,16Z,18S,19R,21R,23S,24Z,26Z,28Z,30R,32S,35R)-1,18-ジヒドロキシ-19,30-ジメトキシ-15,17,21,23,29,35-ヘキサメチル-2,3,10,14,20-ペンタオキソ-11,36-ジオキサ-4-アザトリシクロ[30.3.1.04,9]ヘキサトリアコンタ-16,24,26,28-テトラエン-12-イル]プロピル]-2-メトキシシクロヘキシル]オキシ}エトキシ)メチル]-1H-1,2,3-トリアゾール-1-イル}-3,6,9,12,15,18,21,24-オクタオキサヘプタコサン-27-アミド
  • N-{4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]butyl}-1-{4-[(2-{[(1S,2R,4R)-4-[(2R)-2-[(1R,9R,12S,15R,16Z,18S,19R,21R,23S,24Z,26Z,28Z,30R,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxy}ethoxy)methyl]-1H-1,2,3-triazol-1-yl}-3,6,9,12,15,18,21,24-octaoxaheptacosan-27-amide
Other name (4)：
  • N-{4-[4-アミノ-3-(2-アミノ-1,3-ベンゾオキサゾール-5-イル)ピラゾロ[3,4-d]ピリミジン-1-イル]ブチル}-1-{4-[(2-{[(1S,2R,4R)-4-[(2R)-2-[(1R,9R,12S,15R,16Z,18S,19R,21R,23S,24Z,26Z,28Z,30R,32S,35R)-1,18-ジヒドロキシ-19,30-ジメトキシ-15,17,21,23,29,35-ヘキサメチル-2,3,10,14,20-ペンタオキソ-11,36-ジオキサ-4-アザトリシクロ[30.3.1.04,9]ヘキサトリアコンタ-16,24,26,28-テトラエン-12-イル]プロピル]-2-メトキシシクロヘキシル]オキシ}エトキシ)メチル]-1,2,3-トリアゾール-1-イル}-3,6,9,12,15,18,21,24-オクタオキサヘプタコサン-27-アミド
  • ラパリン-1
  • N-{4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl}-1-{4-[(2-{[(1S,2R,4R)-4-[(2R)-2-[(1R,9R,12S,15R,16Z,18S,19R,21R,23S,24Z,26Z,28Z,30R,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxy}ethoxy)methyl]-1,2,3-triazol-1-yl}-3,6,9,12,15,18,21,24-octaoxaheptacosan-27-amide
  • Rapalink-1
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