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Molecular structure studies of (1S,2S)-2-benzyl-2,3-dihydro-2-(1H-inden-2-yl)-1H-inden-1-ol.

Zhang T, Paluch K, Scalabrino G, Frankish N, Healy AM, Sheridan H - J Mol Struct (2015)

Bottom Line: The single enantiomer (1S,2S)-2-benzyl-2,3-dihydro-2-(1H-inden-2-yl)-1H-inden-1-ol (2), has recently been synthesized and isolated from its corresponding diastereoisomer (1).The molecular and crystal structures of this novel compound have been fully analyzed.The relative and absolute configurations have been determined by using a combination of analytical tools including X-ray crystallography, X-ray Powder Diffraction (XRPD) analysis and Nuclear Magnetic Resonance (NMR) spectroscopy.

View Article: PubMed Central - PubMed

Affiliation: Trino Therapeutics Ltd, The Tower, Trinity Technology and Enterprise Campus, Dublin 2, Ireland ; Novel Drug Discovery Group, School of Pharmacy and Pharmaceutical Sciences & Trinity Biomedical Sciences Institute, Trinity College, Dublin 2, Ireland.

ABSTRACT

The single enantiomer (1S,2S)-2-benzyl-2,3-dihydro-2-(1H-inden-2-yl)-1H-inden-1-ol (2), has recently been synthesized and isolated from its corresponding diastereoisomer (1). The molecular and crystal structures of this novel compound have been fully analyzed. The relative and absolute configurations have been determined by using a combination of analytical tools including X-ray crystallography, X-ray Powder Diffraction (XRPD) analysis and Nuclear Magnetic Resonance (NMR) spectroscopy.

No MeSH data available.


Aliphatic (upper) and aromatic (lower) regions of HSQC NMR spectrum of compound (4).
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f0055: Aliphatic (upper) and aromatic (lower) regions of HSQC NMR spectrum of compound (4).

Mentions: With an aid of HSQC experiment, two methylene protons at H18, were located at 3.27 and 3.41 ppm as two doublets (J = 22.52 Hz) (Fig. 11), while H23 at 7.27 ppm as a triplet (J = 7.16 Hz). C20 was identified at 123.5 ppm via three-bond coupling with H18 in HMBC spectrum. Its corresponding proton, H20, resonated at 7.36 ppm as an overlapping doublet (J = 7.60 Hz). Two weak contours representing the couplings of H23 to C22 at 126.33 ppm and H22 to C21 at 124.3 ppm were evident in HSQC spectrum. H5 and H22 offered a complex overlapped spectra pattern in the region from 7.21 to 7.24 ppm, which prohibited reliable measurements of coupling constants. However, it was believed that signals centered at 7.23 and 7.24 ppm were represented as H5 and H22 respectively. H21 at 7.15 ppm appeared as a double triplet (J1 = 1.23 Hz and J2 = 7.29 Hz), resulting from the direct couplings to H22 and H20, as well as meta-coupling to H23.


Molecular structure studies of (1S,2S)-2-benzyl-2,3-dihydro-2-(1H-inden-2-yl)-1H-inden-1-ol.

Zhang T, Paluch K, Scalabrino G, Frankish N, Healy AM, Sheridan H - J Mol Struct (2015)

Aliphatic (upper) and aromatic (lower) regions of HSQC NMR spectrum of compound (4).
© Copyright Policy - CC BY
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4308634&req=5

f0055: Aliphatic (upper) and aromatic (lower) regions of HSQC NMR spectrum of compound (4).
Mentions: With an aid of HSQC experiment, two methylene protons at H18, were located at 3.27 and 3.41 ppm as two doublets (J = 22.52 Hz) (Fig. 11), while H23 at 7.27 ppm as a triplet (J = 7.16 Hz). C20 was identified at 123.5 ppm via three-bond coupling with H18 in HMBC spectrum. Its corresponding proton, H20, resonated at 7.36 ppm as an overlapping doublet (J = 7.60 Hz). Two weak contours representing the couplings of H23 to C22 at 126.33 ppm and H22 to C21 at 124.3 ppm were evident in HSQC spectrum. H5 and H22 offered a complex overlapped spectra pattern in the region from 7.21 to 7.24 ppm, which prohibited reliable measurements of coupling constants. However, it was believed that signals centered at 7.23 and 7.24 ppm were represented as H5 and H22 respectively. H21 at 7.15 ppm appeared as a double triplet (J1 = 1.23 Hz and J2 = 7.29 Hz), resulting from the direct couplings to H22 and H20, as well as meta-coupling to H23.

Bottom Line: The single enantiomer (1S,2S)-2-benzyl-2,3-dihydro-2-(1H-inden-2-yl)-1H-inden-1-ol (2), has recently been synthesized and isolated from its corresponding diastereoisomer (1).The molecular and crystal structures of this novel compound have been fully analyzed.The relative and absolute configurations have been determined by using a combination of analytical tools including X-ray crystallography, X-ray Powder Diffraction (XRPD) analysis and Nuclear Magnetic Resonance (NMR) spectroscopy.

View Article: PubMed Central - PubMed

Affiliation: Trino Therapeutics Ltd, The Tower, Trinity Technology and Enterprise Campus, Dublin 2, Ireland ; Novel Drug Discovery Group, School of Pharmacy and Pharmaceutical Sciences & Trinity Biomedical Sciences Institute, Trinity College, Dublin 2, Ireland.

ABSTRACT

The single enantiomer (1S,2S)-2-benzyl-2,3-dihydro-2-(1H-inden-2-yl)-1H-inden-1-ol (2), has recently been synthesized and isolated from its corresponding diastereoisomer (1). The molecular and crystal structures of this novel compound have been fully analyzed. The relative and absolute configurations have been determined by using a combination of analytical tools including X-ray crystallography, X-ray Powder Diffraction (XRPD) analysis and Nuclear Magnetic Resonance (NMR) spectroscopy.

No MeSH data available.