Deprecated: $wgMWOAuthSharedUserIDs=false is deprecated, set $wgMWOAuthSharedUserIDs=true, $wgMWOAuthSharedUserSource='local' instead [Called from MediaWiki\HookContainer\HookContainer::run in /var/www/html/w/includes/HookContainer/HookContainer.php at line 135] in /var/www/html/w/includes/Debug/MWDebug.php on line 372
Predicted 13C NMR Chemical Shifts of Natural Products - MaRDI portal

Deprecated: Use of MediaWiki\Skin\SkinTemplate::injectLegacyMenusIntoPersonalTools was deprecated in Please make sure Skin option menus contains `user-menu` (and possibly `notifications`, `user-interface-preferences`, `user-page`) 1.46. [Called from MediaWiki\Skin\SkinTemplate::getPortletsTemplateData in /var/www/html/w/includes/Skin/SkinTemplate.php at line 691] in /var/www/html/w/includes/Debug/MWDebug.php on line 372

Deprecated: Use of QuickTemplate::(get/html/text/haveData) with parameter `personal_urls` was deprecated in MediaWiki Use content_navigation instead. [Called from MediaWiki\Skin\QuickTemplate::get in /var/www/html/w/includes/Skin/QuickTemplate.php at line 131] in /var/www/html/w/includes/Debug/MWDebug.php on line 372

Predicted 13C NMR Chemical Shifts of Natural Products

From MaRDI portal



DOI10.5281/zenodo.6561449Zenodo6561449MaRDI QIDQ6711227

Dataset published at Zenodo repository.

Author name not available (Why is that?)

Publication date: 18 May 2022

Copyright license: No records found.



Description

The Natural Product structures are those from the COCONUTv5 database . Predictions were obtained by means of the Check Chemical Shifts method from ACD/Labs C+H NMR Predictors and DB software, version 2020.1.0. The acd_coconut.zip archive contains a single file, acd_coconut.sdf, a collection of 2D structures from COCONUT supplemented by 13C NMR chemical shifts values from ACD/Labs CNMR Predictor in verification mode. The file mol1.sdf describes the first compound in acd_coconut.sdf and indicates how chemical shift values are encoded. SDF tags related to NMR: CNMR_SHIFTS for ACD/Labs DB software Predicted 13C shifts, Quaternaries, Tertiaries, Secondaries, Primaries for MixONat NMREDATA_ASSIGNMENT, NMREDATA_ORIGIN in the style of NMReDATA The calculation workflow is based on tools developped here. No attempt was made to change unlikely tautomers (like aliphatic iminols standing for aliphatic amides). Unlikely structures are likely associated to unlikely predicted chemical shift value sets.






This page was built for dataset: Predicted 13C NMR Chemical Shifts of Natural Products

Retrieved from "https://mardi.schubotz.org/w/index.php?title=Predicted_13C_NMR_Chemical_Shifts_of_Natural_Products&oldid=44845120"
Powered by MediaWiki