Chem
J-GLOBAL ID：200907077881697141   Nikkaji number：J17.395I

Nitrocefin

ニトロセフィン
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： C21H16N2[N+]2O6[O-]2S2
Molecular formula furigana： C21-H16-N4-O8-S2
Molecular weight： 516.500
InChI： InChI=1S/C21H16N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)/b4-3+/t17-,20-/m1/s1
InChI key： LHNIIDJCEODSHA-OQRUQETBSA-N
SMILES： OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)/C=C/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Systematic name  (3)：
  • (6R)-3-[(E)-2-(2,4-ジニトロフェニル)エテニル]-8-オキソ-7α-[(2-チエニルアセチル)アミノ]-5-チア-1-アザビシクロ[4.2.0]オクタ-2-エン-2-カルボン酸
  • (6R,7R)-3-[(1E)-2-(2,4-ジニトロフェニル)エテニル]-8-オキソ-7-[2-(チオフェン-2-イル)アセトアミド]-5-チア-1-アザビシクロ[4.2.0]オクタ-2-エン-2-カルボン酸
  • (6R,7R)-3-[(1E)-2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Other name (3)：
  • ニトロセフィン
  • Nitrocefin
  • (6R)-3-[(E)-2-(2,4-Dinitrophenyl)ethenyl]-8-oxo-7α-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CAS registry number： 41906-86-9
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