Chem
J-GLOBAL ID：200907052095443389   Nikkaji number：J33.903B

Ergotaminine

エルゴタミニン
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： C33H35N5O5
Molecular formula furigana： C33-H35-N5-O5
Molecular weight： 581.673
InChI： InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25+,26-,27-,32+,33-/m0/s1
InChI key： XCGSFFUVFURLIX-BRMNWJGKSA-N
SMILES： CN1C[C@H](C=C2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
Systematic name  (3)：
  • (8α)-12′-ヒドロキシ-2′-メチル-5′α-(フェニルメチル)エルゴタマン-3′,6′,18-トリオン
  • (4S,7R)-N-[(1S,2S,4R,7S)-7-ベンジル-2-ヒドロキシ-4-メチル-5,8-ジオキソ-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
  • (4S,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-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)：
  • エルゴタミニン
  • Ergotaminine
  • (8α)-12′-Hydroxy-2′-methyl-5′α-(phenylmethyl)ergotaman-3′,6′,18-trione
CAS registry number： 639-81-6
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