𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Simulation of 13C nuclear magnetic resonance spectra of indoles

✍ Scribed by M.L. Ranc; P.C. Jurs

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
939 KB
Volume
280
Category
Article
ISSN
0003-2670

No coin nor oath required. For personal study only.

✦ Synopsis

Linear models are developed to predict the 13C NMR chemical shifts of carbons in indole moieties based on a critical review. These models fill a gap in the spectral simulation database which is used to simulate the 13C NMR spectra of a wide range of organic compounds, illustrating that this is a viable method for the expansion of the database. The models are based on calculated numerical parameters (descriptors) which encode the topological and topological-electronic environments of the eight indole carbons. The 56 indoles in the reference set have a mean r.m.s. error of 0.93 ppm and the 42 indoles in the prediction set have an error of 2.04 ppm. The spectral error for N-substituted indoles is higher than that of N-unsubstituted indoles.

📜 SIMILAR VOLUMES

Assignment of 13C nuclear magnetic reson
Assignment of 13C nuclear magnetic resonance spectra of poly(methacrylonitrile)
✍ Tokiji Kawamura; Naoki Toshima; Kei Matsuzaki 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 164 KB

## Abstract ^13^C Nuclear magnetic resonance (NMR) spectra of atactic and syndiotactic‐rich poly(methacrylonitrile) (PMAN) were determined. In addition, 2D (^1^H‐^13^C COSY)COSY = COrrelated SpectroscopY. NMR spectra of α‐methyl and methylene regions of atactic PMAN were measured. Values of tetrad

Carbon-13 nuclear magnetic resonance spe
Carbon-13 nuclear magnetic resonance spectra of isoflavones
✍ M. Sree Rama Murthy; E. Venkata Rao; R. S. Ward 📂 Article 📅 1986 🏛 John Wiley and Sons 🌐 English ⚖ 669 KB

The =C chemical shifts of a series of isoflavones having hydroxy, acetoxy, methoxy and methylenedioxy substituents are compared. Some general relationships between substitution patterns and chemical shifts, useful for the identitication of naturally occurring isoflavones, are outlined.

Simulation of 13C nuclear magnetic reson
Simulation of 13C nuclear magnetic resonance spectra of tetrahydropyrans using regression analysis and neural networks
✍ Deborah L. Clouser; Peter C. Jurs 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 956 KB

The 13C NMR spectra of tetrahydropyrans are simulated directly from their molecular structures. A set of 29 tetrahydropyrans is used as a training set to generate regression equations and to train neural networks, and three additional compounds are used as a cross-validation set. The results of simu

13C nuclear magnetic resonance spectra o
13C nuclear magnetic resonance spectra of arylthallium(III) bis(trifluoroacetates)
✍ Ludger Ernst 📂 Article 📅 1974 🏛 John Wiley and Sons 🌐 English ⚖ 153 KB 👁 1 views

## Abstract ^13^C chemical shifts and ^13^C^205^Tl spin–spin coupling constants are reported for phenylthallium(III) bis(trifluoroacetate) and some of its mono‐ and dimethyl derivatives. The signs of ^__n__^__J__(^13^C, ^205^Tl) relative to ^__n__+1^__J__(^1^H, ^205^Tl) are determined by offresona

13C nuclear magnetic resonance spectra o
13C nuclear magnetic resonance spectra of some naturally occurring friedelanones
✍ A. A. Leslie Gunatilaka; N. P. Dhammika Nanayakkara; M. Uvais S. Sultanbawa; Moh 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 288 KB 👁 1 views

## Abstract ^13^C NMR spectra of friedelan, friedelan‐21‐one, friedelan‐6‐one, friedelane‐321‐dione, friedelane‐3,6‐dione and friedelane‐3,6,21‐trione have been recorded and signals assigned using off‐resonance decoupling, inversion recovery and lanthanide induced shift techniques.

13C nuclear magnetic resonance spectra o
13C nuclear magnetic resonance spectra of several hydroxy diterpene derivatives
✍ Bernard Delmond; Martine Taran; Jacques Valade; Michel Petraud; Bernard Barbe 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 601 KB

## Abstract ^13^C NMR spectra of several hydroxy diterpene derivatives having a pimarane, isopimarane and (13S, 8α)rosane skeleton have been recorded. The most significant effects caused by the introduction of hydroxyl groups in such a skeleton are demonstrated. The magnitudes of the γ‐ and δ‐effec