Chem
J-GLOBAL ID：200907046270599770   Nikkaji number：J1.846.742I

1-[(2R,3R)-2-Hydroxy-2-(2,5-difluorophenyl)-3-[4-(4-cyanophenyl)-2-thiazolyl]butyl]-4-[[(2S)-2α-(acetoxymethyl)pyrrolizino]carbonyloxymethyl]-1H-1,2,4-triazole-4-ium

1-[(2R,3R)-2-ヒドロキシ-2-(2,5-ジフルオロフェニル)-3-[4-(4-シアノフェニル)-2-チアゾリル]ブチル]-4-[[(2S)-2α-(アセトキシメチル)ピロリジノ]カルボニルオキシメチル]-1H-1,2,4-トリアゾール-4-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： C31H31F2N5[N+]O5S
Molecular formula furigana： C31-H31-F2-N6-O5-S
Molecular weight： 637.680
InChI： InChI=1S/C31H31F2N6O5S/c1-20(29-36-28(15-45-29)23-7-5-22(13-34)6-8-23)31(42,26-12-24(32)9-10-27(26)33)16-38-18-37(17-35-38)19-44-30(41)39-11-3-4-25(39)14-43-21(2)40/h5-10,12,15,17-18,20,25,42H,3-4,11,14,16,19H2,1-2H3/q+1/t20-,25-,31+/m0/s1
InChI key： VFLINNZQCCBBKL-UQHDMRFWSA-N
SMILES： C[C@@H](c1nc(cs1)c1ccc(cc1)C#N)[C@](O)(Cn1c[n+](COC(=O)N2CCC[C@H]2COC(=O)C)cn1)c1cc(F)ccc1F
Systematic name  (3)：
  • 1-[(2R,3R)-2-ヒドロキシ-2-(2,5-ジフルオロフェニル)-3-[4-(4-シアノフェニル)-2-チアゾリル]ブチル]-4-[[(2S)-2α-(アセトキシメチル)ピロリジノ]カルボニルオキシメチル]-1H-1,2,4-トリアゾール-4-イウム
  • 4-{[(2S)-2-[(アセチルオキシ)メチル]ピロリジン-1-カルボニルオキシ]メチル}-1-[(2R,3R)-3-[4-(4-シアノフェニル)-1,3-チアゾール-2-イル]-2-(2,5-ジフルオロフェニル)-2-ヒドロキシブチル]-1H-1,2,4-トリアゾール-4-イウム
  • 4-{[(2S)-2-[(acetyloxy)methyl]pyrrolidine-1-carbonyloxy]methyl}-1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-4-ium
Other name (1)：
  • 1-[(2R,3R)-2-Hydroxy-2-(2,5-difluorophenyl)-3-[4-(4-cyanophenyl)-2-thiazolyl]butyl]-4-[[(2S)-2α-(acetoxymethyl)pyrrolizino]carbonyloxymethyl]-1H-1,2,4-triazole-4-ium
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