Chem
J-GLOBAL ID:200907027349803556   Nikkaji number:J1.153.779K

5-Nitro-1,2-dihydro-2-[(S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]-6,7-dimethoxyisoquinoline-1-acetic acid benzyl ester

5-ニトロ-1,2-ジヒドロ-2-[(S)-2-[(4-ニトロフェニル)スルホニルアミノ]プロパノイル]-6,7-ジメトキシイソキノリン-1-酢酸ベンジル
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: C29H28N2[N+]2O9[O-]2S
Molecular formula furigana: C29-H28-N4-O11-S
Molecular weight: 640.620
InChI: InChI=1S/C29H28N4O11S/c1-18(30-45(40,41)21-11-9-20(10-12-21)32(36)37)29(35)31-14-13-22-23(15-25(42-2)28(43-3)27(22)33(38)39)24(31)16-26(34)44-17-19-7-5-4-6-8-19/h4-15,18,24,30H,16-17H2,1-3H3/t18-,24?/m0/s1
InChI key: ZQWCNYHZKGYUAL-VEXWJQHLSA-N
SMILES: COc1cc2C(CC(=O)OCc3ccccc3)N(C=Cc2c(c1OC)[N+](=O)[O-])C(=O)[C@H](C)NS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
Systematic name  (3):
  • 5-ニトロ-1,2-ジヒドロ-2-[(S)-2-[(4-ニトロフェニル)スルホニルアミノ]プロパノイル]-6,7-ジメトキシイソキノリン-1-酢酸ベンジル
  • ベンジル 2-{6,7-ジメトキシ-5-ニトロ-2-[(2S)-2-(4-ニトロベンゼンスルホンアミド)プロパノイル]-1,2-ジヒドロイソキノリン-1-イル}アセタート
  • benzyl 2-{6,7-dimethoxy-5-nitro-2-[(2S)-2-(4-nitrobenzenesulfonamido)propanoyl]-1,2-dihydroisoquinolin-1-yl}acetate
Other name (1):
  • 5-Nitro-1,2-dihydro-2-[(S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]-6,7-dimethoxyisoquinoline-1-acetic acid benzyl ester
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