Chem
J-GLOBAL ID：200907099972359323   Nikkaji number：J2.399.567K

Ergocristam

エルゴクリスタム
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： C35H39N5O4
Molecular formula furigana： C35-H39-N5-O4
Molecular weight： 593.728
InChI： InChI=1S/C35H39N5O4/c1-20(2)31(35(44)40-29(15-21-9-5-4-6-10-21)33(42)39-14-8-13-27(39)34(40)43)37-32(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-28(25)38(3)19-23/h4-7,9-12,16,18,20,23,27-29,31,36H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28-,29+,31+/m1/s1
InChI key： KMDKLWZQLMBIBS-HVWSGMRBSA-N
SMILES： CC(C)[C@H](NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)N1[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C1=O
Systematic name  (3)：
  • (8β)-9,10-ジデヒドロ-N-[(1S)-1-[[(3S,8aR)-1,4,6,7,8,8a-ヘキサヒドロ-1,4-ジオキソ-3-ベンジルピロロ[1,2-a]ピラジン-2(3H)-イル]カルボニル]-2-メチルプロピル]-6-メチルエルゴリン-8-カルボアミド
  • (4R,7R)-N-[(2S)-1-[(3S,8aR)-3-ベンジル-1,4-ジオキソ-オクタヒドロピロロ[1,2-a]ピラジン-2-イル]-3-メチル-1-オキソブタン-2-イル]-6-メチル-6,11-ジアザテトラシクロ[7.6.1.02,7.012,16]ヘキサデカ-1(16),2,9,12,14-ペンタエン-4-カルボキサミド
  • (4R,7R)-N-[(2S)-1-[(3S,8aR)-3-benzyl-1,4-dioxo-octahydropyrrolo[1,2-a]pyrazin-2-yl]-3-methyl-1-oxobutan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide
Other name (3)：
  • (8β)-9,10-Didehydro-N-[(1S)-1-[[(3S,8aR)-1,4,6,7,8,8a-hexahydro-1,4-dioxo-3-benzylpyrrolo[1,2-a]pyrazine-2(3H)-yl]carbonyl]-2-methylpropyl]-6-methylergoline-8-carboxamide
  • エルゴクリスタム
  • Ergocristam
CAS registry number： 50868-53-6
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