Chem
J-GLOBAL ID：200907029560256149   Nikkaji number：J1.301.834K

Conophylline

コノフィリン
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： C44H50N4O10
Molecular formula furigana： C44-H50-N4-O10
Molecular weight： 794.902
InChI： InChI=1S/C44H50N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-15,27,29,32,35-36,39-40,45-46,49-50H,7-12,16-18H2,1-6H3/t27-,29-,32+,35-,36-,39+,40+,41-,42-,43+,44+/m1/s1
InChI key： QZRIMAMDGWAHPQ-ATPAGDLWSA-N
SMILES： CC[C@@]12CC(=C3Nc4cc5O[C@H]6[C@H](N7CC[C@@]89[C@@H]7[C@](CC)(CC(=C8Nc7c9cc(O)c(OC)c7OC)C(=O)OC)[C@@H]6O)c5cc4[C@]43CCN(C[C@H]3O[C@@H]13)[C@@H]24)C(=O)OC
Systematic name  (3)：
  • (5α,5′α,6β,6′β,7α,7′β,8α,12β,12′β,19α,19′α)-6,15-ジヒドロキシ-16,17-ジメトキシ-2,2′,3,3′-テトラデヒドロ-6′,7′:7,16′-ジエポキシ-8,15′-ビアスピドスペルミジン-3,3′-ジカルボン酸ジメチル
  • 16,27-ジメチル (2R,6R,11R,13S,14S,23S,24S,25S,36R,39R,40R)-14,25-ジエチル-24,33-ジヒドロキシ-31,32-ジメトキシ-12,22-ジオキサ-1,9,18,29-テトラアザドデカシクロ[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]テトラコンタ-3(21),4,16,19,27,30(35),31,33-オクタエン-16,27-ジカルボキシラート
  • 16,27-dimethyl (2R,6R,11R,13S,14S,23S,24S,25S,36R,39R,40R)-14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetraazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3(21),4,16,19,27,30(35),31,33-octaene-16,27-dicarboxylate
Other name (7)：
  • (5α,5′α,6β,6′β,7α,7′β,8α,12β,12′β,19α,19′α)-6,15-Dihydroxy-16,17-dimethoxy-2,2′,3,3′-tetradehydro-6′,7′:7,16′-diepoxy-8,15′-biaspidospermidine-3,3′-dicarboxylic acid dimethyl ester
  • コノフィリン
  • Conophylline
  • (+)-コノフィリン
  • (+)-Conophylline
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