A Study of 13C Chemical Shifts for a Series of 2-(4-methoxyphenyl)-substituted-3-phenyl-1,3-thiazolidin-4-ones
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Bibliographic record
Abstract
The <sup>13</sup>C substituent chemical shifts C-2, C-4 and C-5 (with a particular focus at C-2) for disubstituted 2,3-diphenylthiazolidin-4-ones with one substituent in each phenyl ring are systematically being investigated. The substituents in question are <em>p</em>-NO<sub>2</sub>, <em>m</em>-NO<sub>2</sub>, <em>p</em>-F, <em>m</em>-F, <em>p</em>-Cl, <em>m</em>-Cl, <em>p</em>-Br, <em>m</em>-Br, H, <em>p</em>-CH<sub>3</sub>, <em>m</em>-CH<sub>3</sub>, <em>p</em>-OCH<sub>3</sub> and <em>m</em>-OCH<sub>3</sub>. This combination of substituents leads to a 13 x 13 matrix array of compounds with the fixed substituents in the 2-phenyl ring constituting the columns and the fixed substituents in the 3-phenyl rings constituting the rows. Including this present study, 81 of the total 169 compounds in the matrix have been analyzed. A single <em>para</em>-methoxy group interacting with another fixed substituent, as measured by <sup>13</sup>C substituent chemical shift values at C-2 in either the C-2 phenyl or N-3 phenyl rings, shows little deviation. This changes however when the moiety is either an alkyl group at N-3 or when a <em>para</em>-methoxy group is the fixed substituent on the N-3 phenyl ring. This present study shows that a <em>para</em>-methoxy group on a C-2 phenyl ring shows a similar deviation in the efficacy in the transmission of electronic effects witnessed in this set of matrix compounds and mimics the issues seen with a previously studied <em>para</em>-methoxy substituted system with the <em>para</em>-methoxy group on the N-3 phenyl ring. Reasons for these aberrations are discussed.
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it