Chem
J-GLOBAL ID：201507060623153991   Nikkaji number：J3.343.524J

4-[(2S)-3β-[(4,5-Dibromo-1H-pyrrole-2-yl)carbonylaminomethyl]-5-[(3S)-3-ammonio-4-hydroxy-1,4-dioxobutyl]-3,4-dihydro-2H-1,4-benzooxazine-2α-yl]-2-amino-3-azonia-1H-imidazole

2-アミノ-4-[(2S,3R)-5-[(3S)-3-アザニウミル-3-カルボキシプロパノイル]-3-{[(4,5-ジブロモ-1H-ピロール-2-イル)ホルムアミド]メチル}-3,4-ジヒドロ-2H-1,4-ベンゾオキサジン-2-イル]-1H-イミダゾール-3-イウム
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： C21H23Br2N5[N+]2O5
Molecular formula furigana： C21-H23-BR2-N7-O5
Molecular weight： 613.266
InChI： InChI=1S/C21H21Br2N7O5/c22-9-4-11(29-18(9)23)19(32)26-6-12-17(13-7-27-21(25)30-13)35-15-3-1-2-8(16(15)28-12)14(31)5-10(24)20(33)34/h1-4,7,10,12,17,28-29H,5-6,24H2,(H,26,32)(H,33,34)(H3,25,27,30)/p+2/t10-,12+,17-/m0/s1
InChI key： SMRPIIPDFCGWHT-BFCNOCSMSA-P
SMILES： Nc1[nH]cc([nH+]1)[C@H]1Oc2cccc(C(=O)C[C@H]([NH3+])C(=O)O)c2N[C@@H]1CNC(=O)c1cc(Br)c(Br)[nH]1
Systematic name  (3)：
  • 4-[(2S)-3β-[(4,5-ジブロモ-1H-ピロール-2-イル)カルボニルアミノメチル]-5-[(3S)-3-アンモニオ-4-ヒドロキシ-1,4-ジオキソブチル]-3,4-ジヒドロ-2H-1,4-ベンゾオキサジン-2α-イル]-2-アミノ-3-アゾニア-1H-イミダゾール
  • 2-アミノ-4-[(2S,3R)-5-[(3S)-3-アザニウミル-3-カルボキシプロパノイル]-3-{[(4,5-ジブロモ-1H-ピロール-2-イル)ホルムアミド]メチル}-3,4-ジヒドロ-2H-1,4-ベンゾオキサジン-2-イル]-1H-イミダゾール-3-イウム
  • 2-amino-4-[(2S,3R)-5-[(3S)-3-azaniumyl-3-carboxypropanoyl]-3-{[(4,5-dibromo-1H-pyrrol-2-yl)formamido]methyl}-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-1H-imidazol-3-ium
Other name (1)：
  • 4-[(2S)-3β-[(4,5-Dibromo-1H-pyrrole-2-yl)carbonylaminomethyl]-5-[(3S)-3-ammonio-4-hydroxy-1,4-dioxobutyl]-3,4-dihydro-2H-1,4-benzooxazine-2α-yl]-2-amino-3-azonia-1H-imidazole
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