Chem
J-GLOBAL ID：200907090244695174   Nikkaji number：J139.369C

Rufomycin I

イラマイシンB1
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： C54H77N8[N+]O9[O-]
Molecular formula furigana： C54-H77-N9-O10
Molecular weight： 1012.263
InChI： InChI=1S/C54H77N9O10/c1-14-16-20-38-47(65)59-41(29-36-30-62(54(10,11)15-2)42-21-18-17-19-37(36)42)53(71)61(13)45(26-33(7)8)51(69)58-40(27-35-22-23-46(64)43(28-35)63(72)73)48(66)55-34(9)52(70)60(12)44(25-32(5)6)50(68)57-39(24-31(3)4)49(67)56-38/h14-19,21-23,28,30-34,38-41,44-45,64H,2,20,24-27,29H2,1,3-13H3,(H,55,66)(H,56,67)(H,57,68)(H,58,69)(H,59,65)/b16-14+/t34-,38-,39-,40-,41-,44-,45-/m0/s1
InChI key： HCKHGXRBMDZKJV-PHEUGNLPSA-N
SMILES： C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(c2)[N+](=O)[O-])NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(c3ccccc23)C(C)(C)C=C)NC1=O
Systematic name  (4)：
  • シクロ[L-Ala-N-メチル-L-Leu-L-Leu-3-[(E)-1-プロペニル]-L-Ala-1-(1,1-ジメチル-2-プロペニル)-L-Trp-N-メチル-L-Leu-3-ニトロ-L-Tyr-]
  • 3-ニトロシクロ[L-Tyr-L-Ala-N-メチル-L-Leu-L-Leu-3-[(E)-1-プロペニル]-L-Ala-1-(1,1-ジメチルアリル)-L-Trp-N-メチル-L-Leu-]
  • (3S,6S,9S,12S,15S,18S,21S)-15-[(2E)-ブタ-2-エン-1-イル]-6-[(4-ヒドロキシ-3-ニトロフェニル)メチル]-1,3,10-トリメチル-12-{[1-(2-メチルブタ-3-エン-2-イル)-1H-インドール-3-イル]メチル}-9,18,21-トリス(2-メチルプロピル)-1,4,7,10,13,16,19-ヘプタアザシクロヘンイコサン-2,5,8,11,14,17,20-ヘプタオン
  • (3S,6S,9S,12S,15S,18S,21S)-15-[(2E)-but-2-en-1-yl]-6-[(4-hydroxy-3-nitrophenyl)methyl]-1,3,10-trimethyl-12-{[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-9,18,21-tris(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone
Other name (7)：
  • イラマイシンB1
  • Rufomycin B1
  • Rufomycin I
  • Ilamycin B1
  • Cyclo[L-Ala-N-methyl-L-Leu-L-Leu-3-[(E)-1-propenyl]-L-Ala-1-(1,1-dimethyl-2-propenyl)-L-Trp-N-methyl-L-Leu-3-nitro-L-Tyr-]
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CAS registry number： 36528-64-0
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