Chem
J-GLOBAL ID:200907030561339526
Nikkaji number:J71.361I
β-Ergocryptine
β-エルゴクリプチン
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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:
C32 H41 N5 O5
Molecular formula furigana:
C32-H41-N5-O5
Molecular weight:
575.710
InChI:
InChI=1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25-,27-,31+,32-/m0/s1
InChI key:
YYWXOXLDOMRDHW-SDMXVIBFSA-N
SMILES:
CC[C@H](C)[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):
12′-ヒドロキシ-2′-イソプロピル-5′α-[(S)-1-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)-7-[(2S)-ブタン-2-イル]-2-ヒドロキシ-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)-7-[(2S)-butan-2-yl]-2-hydroxy-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):
β-Ergocryptine
β-エルゴクリプチン
12′-Hydroxy-2′-isopropyl-5′α-[(S)-1-methylpropyl]ergotaman-3′,6′,18-trione
CAS registry number:
20315-46-2
Regulation number (2):
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