Chem
J-GLOBAL ID：200907096396386906   Nikkaji number：J1.103.874C

Pseudotheonamide B2

プソイドテオナミドB2
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： C37H45N9O8
Molecular formula furigana： C37-H45-N9-O8
Molecular weight： 743.822
InChI： InChI=1S/C37H45N9O8/c38-36-42-35(53)37(54)29(9-5-15-46(36)37)41-31(49)27-8-4-14-45(27)33(51)26(39-21-47)20-43-16-17-44-28(19-22-6-2-1-3-7-22)32(50)40-25(30(44)34(43)52)18-23-10-12-24(48)13-11-23/h1-3,6-7,10-13,21,25-30,48,54H,4-5,8-9,14-20H2,(H,39,47)(H,40,50)(H,41,49)(H2,38,42,53)/t25-,26-,27-,28+,29-,30-,37+/m0/s1
InChI key： OTDNQJGAHLSTMA-PCPALLSRSA-N
SMILES： Oc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccccc3)N3CCN(C[C@H](NC=O)C(=O)N4CCC[C@H]4C(=O)N[C@H]4CCCN5C(=N)NC(=O)[C@]45O)C(=O)[C@H]23)cc1
Systematic name  (3)：
  • N-ホルミル-3-[(1S,8aβ)-1α-(4-ヒドロキシベンジル)-3,8-ジオキソ-4β-ベンジルオクタヒドロ-4H-2,4a,7-トリアザナフタレン-7-イル]-L-Ala-L-Pro-[(8S)-1-オキソ-3-イミノ-8aα-ヒドロキシオクタヒドロイミダゾ[1,5-a]ピリジン-8α-イル]NH2
  • (2S)-N-[(8S,8aR)-8a-ヒドロキシ-3-イミノ-1-オキソ-オクタヒドロイミダゾ[1,5-a]ピリジン-8-イル]-1-[(2S)-3-[(6R,9S,9aS)-6-ベンジル-9-[(4-ヒドロキシフェニル)メチル]-1,7-ジオキソ-オクタヒドロ-1H-[1,4]ジアジノ[1,2-a]ピラジン-2-イル]-2-ホルムアミドプロパノイル]ピロリジン-2-カルボキサミド
  • (2S)-N-[(8S,8aR)-8a-hydroxy-3-imino-1-oxo-octahydroimidazo[1,5-a]pyridin-8-yl]-1-[(2S)-3-[(6R,9S,9aS)-6-benzyl-9-[(4-hydroxyphenyl)methyl]-1,7-dioxo-octahydro-1H-[1,4]diazino[1,2-a]pyrazin-2-yl]-2-formamidopropanoyl]pyrrolidine-2-carboxamide
Other name (3)：
  • N-Formyl-3-[(1S,8aβ)-1α-(4-hydroxybenzyl)-3,8-dioxo-4β-benzyloctahydro-4H-2,4a,7-triazanaphthalene-7-yl]-L-Ala-L-Pro-[(8S)-1-oxo-3-imino-8aα-hydroxyoctahydroimidazo[1,5-a]pyridine-8α-yl]NH2
  • プソイドテオナミドB2
  • Pseudotheonamide B2
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