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Volumn 65, Issue 38, 2009, Pages 8021-8027

Visualization and quantification of anisotropic effects on the 1H NMR spectra of 1,3-oxazino[4,3-a]isoquinolines-indirect estimates of steric compression

Author keywords

1,3 Oxazino 4,3 a isoquinoline derivatives; 1H chemical shifts; Anisotropic effect; GIAO; NMR spectroscopy; Steric compression; Theoretical calculations

Indexed keywords

1,3 OXAZINO[4,3 A]ISOQUINOLINE DERIVATIVE; ISOQUINOLINE DERIVATIVE; OXAZINE DERIVATIVE; UNCLASSIFIED DRUG;

EID: 68549136618     PISSN: 00404020     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.tet.2009.07.038     Document Type: Article
Times cited : (26)

References (58)
  • 49
    • 68549139202 scopus 로고    scopus 로고
    • note
    • 37 no NOEs were found between H-15b and H-10 or H-11 in 2b; the corresponding distances are too long to generate NOE enhancements in the NMR spectra. NOE between H-15b and the syn-positioned H-8 could not be observed in the NOESY spectrum because of identical proton chemical shifts. In 2c, as in 4c, a short distance between H-15b and H-9(syn) corroborates the experimentally found NOE enhancement.
  • 50
    • 68549129788 scopus 로고    scopus 로고
    • note
    • The preferred conformation of 1-4 with respect to the methoxy groups is in-plane/in-plane as concerns 13-OMe directed to H-12 and 14-OMe directed to H-15.
  • 51
    • 68549093555 scopus 로고    scopus 로고
    • note
    • This study.
  • 57
    • 68549102731 scopus 로고    scopus 로고
    • note
    • The lattice points (ghost atoms) should be sensor points only without energy contribution in the present calculations. Only if HF calculations are applied this is true; in the case of electron correlation calculations, the ghost atoms acquire their own electron density and display some influence on the energy of the studied molecule. In these cases, the TSNMRS surfaces are heavily distorted.
  • 58
    • 68549088025 scopus 로고    scopus 로고
    • note
    • SYBYL 7.3 Tripos, 1699 South Hanley Road, St. Louis, MO 63144, USA, 2007.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.