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3-Bromo-6-({[(9H-fluoren-9-yl)methoxycarbonyl]amino}methyl)-2,2-bis(4-fluorophenyl)-3,4 dihydro-2H-1-benzopyran-4-ol
SpectraBase Compound ID 7zkxlFA5t5a
InChI InChI=1S/C37H28BrF2NO4/c38-35-34(42)31-19-22(20-41-36(43)44-21-32-29-7-3-1-5-27(29)28-6-2-4-8-30(28)32)9-18-33(31)45-37(35,23-10-14-25(39)15-11-23)24-12-16-26(40)17-13-24/h1-19,32,34-35,42H,20-21H2,(H,41,43)
InChIKey TZIUWWZIGTUVQH-UHFFFAOYSA-N
Mol Weight 668.5 g/mol
Molecular Formula C37H28BrF2NO4
Exact Mass 667.116978 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID CimS8OPF93t
Name 3-Bromo-6-({[(9H-fluoren-9-yl)methoxycarbonyl]amino}methyl)-2,2-bis(4-fluorophenyl)-3,4 dihydro-2H-1-benzopyran-4-ol
Appearance Colorless solid
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Formula C37H28BrF2NO4
InChI InChI=1S/C37H28BrF2NO4/c38-35-34(42)31-19-22(20-41-36(43)44-21-32-29-7-3-1-5-27(29)28-6-2-4-8-30(28)32)9-18-33(31)45-37(35,23-10-14-25(39)15-11-23)24-12-16-26(40)17-13-24/h1-19,32,34-35,42H,20-21H2,(H,41,43)
InChIKey TZIUWWZIGTUVQH-UHFFFAOYSA-N
Instrument Name Finnigan MAT 95 SQ
Ionization Type EI
Literature Reference DOI 10.3762/bjoc.5.25
Molecular Weight 668.535 g/mol
Reported Formula C37H28BrF2NO4
SMILES N(C(=O)OCC1c2c(-c3c1cccc3)cccc2)Cc1ccc2OC(C(C(c2c1)O)Br)(c1ccc(cc1)F)c1ccc(cc1)F
SPLASH splash10-004i-0903010000-09ae5841a0f333b59404
Source of Spectrum BJO-5-SM21-13b
Thin-Layer Chromatography Rf = 0.72 (ethyl acetate)
Wiley ID 1871573