Chem
J-GLOBAL ID:200907050382525890   Nikkaji number:J1.724.251B

1,4-Bis[[(8α,9R)-6′-methoxy-11-(2-hydroxyethylsulfonyl)-10,11-dihydrocinchonan-9-yl]oxy]phthalazine

1,4-ビス[[(8α,9R)-6′-メトキシ-11-(2-ヒドロキシエチルスルホニル)-10,11-ジヒドロシンコナン-9-イル]オキシ]フタラジン
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: C52H62N6O10S2
Molecular formula furigana: C52-H62-N6-O10-S2
Molecular weight: 995.220
InChI: InChI=1S/C52H62N6O10S2/c1-65-37-7-9-45-43(29-37)39(11-17-53-45)49(47-27-33-13-19-57(47)31-35(33)15-23-69(61,62)25-21-59)67-51-41-5-3-4-6-42(41)52(56-55-51)68-50(40-12-18-54-46-10-8-38(66-2)30-44(40)46)48-28-34-14-20-58(48)32-36(34)16-24-70(63,64)26-22-60/h3-12,17-18,29-30,33-36,47-50,59-60H,13-16,19-28,31-32H2,1-2H3/t33-,34-,35-,36-,47-,48-,49+,50+/m0/s1
InChI key: YSWBBIZHXZGKNV-JCYOONGBSA-N
SMILES: COc1ccc2nccc([C@@H](Oc3nnc(O[C@@H]([C@@H]4C[C@@H]5CCN4C[C@@H]5CCS(=O)(=O)CCO)c4ccnc5ccc(OC)cc45)c4ccccc34)[C@@H]3C[C@@H]4CCN3C[C@@H]4CCS(=O)(=O)CCO)c2c1
Systematic name  (3):
  • 1,4-ビス[[(8α,9R)-6′-メトキシ-11-(2-ヒドロキシエチルスルホニル)-10,11-ジヒドロシンコナン-9-イル]オキシ]フタラジン
  • 2-{2-[(3R,4S,6S)-6-[(R)-({4-[(R)-[(2S,4S,5R)-5-[2-(2-ヒドロキシエタンスルホニル)エチル]-1-アザビシクロ[2.2.2]オクタン-2-イル](6-メトキシキノリン-4-イル)メトキシ]フタラジン-1-イル}オキシ)(6-メトキシキノリン-4-イル)メチル]-1-アザビシクロ[2.2.2]オクタン-3-イル]エタンスルホニル}エタン-1-オール
  • 2-{2-[(3R,4S,6S)-6-[(R)-({4-[(R)-[(2S,4S,5R)-5-[2-(2-hydroxyethanesulfonyl)ethyl]-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methoxy]phthalazin-1-yl}oxy)(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethanesulfonyl}ethan-1-ol
Other name (1):
  • 1,4-Bis[[(8α,9R)-6′-methoxy-11-(2-hydroxyethylsulfonyl)-10,11-dihydrocinchonan-9-yl]oxy]phthalazine
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