Chem
J-GLOBAL ID:200907034836139250   Nikkaji number:J726.005I

Ergoladinine

エルゴラジニン
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: C31H39N5O5S
Molecular formula furigana: C31-H39-N5-O5-S
Molecular weight: 593.740
InChI: InChI=1S/C31H39N5O5S/c1-17(2)30(29(39)36-23(10-12-42-4)28(38)35-11-6-9-25(35)31(36,40)41-30)33-27(37)19-13-21-20-7-5-8-22-26(20)18(15-32-22)14-24(21)34(3)16-19/h5,7-8,13,15,17,19,23-25,32,40H,6,9-12,14,16H2,1-4H3,(H,33,37)/t19-,23+,24-,25+,30-,31+/m1/s1
InChI key: KRNFNSQJJMDXAQ-QIOPVHFHSA-N
SMILES: CSCC[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C
Systematic name  (3):
  • 2′-イソプロピル-5′α-[2-(メチルチオ)エチル]-12′-ヒドロキシエルゴタマン-3′,6′,18-トリオン
  • (4R,7R)-N-[(1S,2S,4R,7S)-2-ヒドロキシ-7-[2-(メチルスルファニル)エチル]-5,8-ジオキソ-4-(プロパン-2-イル)-3-オキサ-6,9-ジアザトリシクロ[7.3.0.02,6]ドデカン-4-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-[(1S,2S,4R,7S)-2-hydroxy-7-[2-(methylsulfanyl)ethyl]-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-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):
  • エルゴラジニン
  • Ergoladinine
  • 2′-Isopropyl-5′α-[2-(methylthio)ethyl]-12′-hydroxyergotaman-3′,6′,18-trione
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