Chem
J-GLOBAL ID：200907059381413130   Nikkaji number：J1.578.235H

N-[[3,6-Dihydroxy-3′-oxo-5′-isothiocyanatospiro[9H-xanthen-9,1′(3′H)-isobenzofuran]-4′-yl]thiocarbamoyl]-L-phenylalanine

N-[[3,6-ジヒドロキシ-3′-オキソ-5′-イソチオシアナトスピロ[9H-キサンテン-9,1′(3′H)-イソベンゾフラン]-4′-イル]チオカルバモイル]-L-フェニルアラニン
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： C31H21N3O7S2
Molecular formula furigana： C31-H21-N3-O7-S2
Molecular weight： 611.640
InChI： InChI=1S/C31H21N3O7S2/c35-17-6-8-19-24(13-17)40-25-14-18(36)7-9-20(25)31(19)21-10-11-22(32-15-42)27(26(21)29(39)41-31)34-30(43)33-23(28(37)38)12-16-4-2-1-3-5-16/h1-11,13-14,23,35-36H,12H2,(H,37,38)(H2,33,34,43)/t23-/m0/s1
InChI key： XHEJYRVSHLDLTI-QHCPKHFHSA-N
SMILES： OC(=O)[C@H](Cc1ccccc1)NC(=S)Nc1c2C(=O)OC3(c2ccc1N=C=S)c1ccc(O)cc1Oc1cc(O)ccc31
Systematic name  (3)：
  • N-[[3,6-ジヒドロキシ-3′-オキソ-5′-イソチオシアナトスピロ[9H-キサンテン-9,1′(3′H)-イソベンゾフラン]-4′-イル]チオカルバモイル]-L-フェニルアラニン
  • (2S)-2-[({3',6'-ジヒドロキシ-5-イソチオシアナト-3-オキソ-3H-スピロ[2-ベンゾフラン-1,9'-キサンテン]-4-イル}カルバモチオイル)アミノ]-3-フェニルプロパン酸
  • (2S)-2-[({3',6'-dihydroxy-5-isothiocyanato-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-4-yl}carbamothioyl)amino]-3-phenylpropanoic acid
Other name (1)：
  • N-[[3,6-Dihydroxy-3′-oxo-5′-isothiocyanatospiro[9H-xanthen-9,1′(3′H)-isobenzofuran]-4′-yl]thiocarbamoyl]-L-phenylalanine
Thsaurus map：
Thesaurus Map

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