Chem
J-GLOBAL ID:200907024991825920   Nikkaji number:J227.829D

Mergocryptine

メルゴクリプチン
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: C33H43N5O5
Molecular formula furigana: C33-H43-N5-O5
Molecular weight: 589.737
InChI: InChI=1S/C33H43N5O5/c1-17(2)13-26-30(40)37-12-8-11-27(37)33(42)38(26)31(41)32(43-33,18(3)4)35-29(39)20-14-23-21-9-7-10-24-28(21)22(19(5)34-24)15-25(23)36(6)16-20/h7,9-10,14,17-18,20,25-27,34,42H,8,11-13,15-16H2,1-6H3,(H,35,39)/t20-,25-,26+,27+,32-,33+/m1/s1
InChI key: AFFLEALSHYGOOD-NOURLPFCSA-N
SMILES: CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(C)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C
Systematic name  (4):
  • (5′α)-12′-ヒドロキシ-2-メチル-2′-(1-メチルエチル)-5′-(2-メチルプロピル)エルゴタマン-3′,6′,18-トリオン
  • 12′-ヒドロキシ-2-メチル-2′-(1-メチルエチル)-5′α-(2-メチルプロピル)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-メチルプロピル)-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]-6,10-ジメチル-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-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6,10-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide
Other name (10):
  • 2-Methylergocryptine
  • 2-メチルエルゴクリプチン
  • CBM-36-733
  • メルゴクリプチン
  • Mergocryptine
Show all
CAS registry number: 81968-16-3
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