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Raw data for the article entitled "Retro-forward synthesis design and experimental validation of potent structural analogs of known drugs"

Version 1.0

Żądło-Dobrowolska, Anna, 2025, "Raw data for the article entitled "Retro-forward synthesis design and experimental validation of potent structural analogs of known drugs"", https://doi.org/10.18150/EZYAVA, RepOD, V1

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Description

Raw FID data (1HNMR and 13CNMR) for the following compounds:

(1-benzylpiperidin-4-yl)methanol

(E)-2-((1-benzylpiperidin-4-yl)methyl)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one O-methyl oxime

(E)-2-(2-(1-benzylpiperidin-4-yl)ethylidene)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

1-benzylpiperidine-4-carbaldehyde

2-(1-benzylpiperidin-4-yl)acetaldehyde

2-(1-benzylpiperidin-4-yl)ethan-1-ol

2-(2-(1-benzylpiperidin-4-yl)-1-hydroxyethyl)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

2-(2-(1-benzylpiperidin-4-yl)acetyl)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

2-(3-((methoxyimino)(phenyl)methyl)phenyl)succinic acid

2-(3-benzoylphenyl)-3-cyanopropanoic acid

2-(3-benzoylphenyl)-4-hydroxypentanoic acid

2-(3-benzoylphenyl)-4-methylpent-4-enoic acid

2-(3-benzoylphenyl)-4-oxopentanoic acid

2-(3-benzoylphenyl)acrylic acid

2-(3-benzoylphenyl)pent-4-enoic acid

2-(3-benzoylphenyl)succinic acid

3-(((1-benzylpiperidin-4-yl)methyl)amino)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

ethyl 2-(1-benzylpiperidin-4-yl)acetate

ethyl 2-(1-benzylpiperidin-4-ylidene)acetate

methyl 1-benzylpiperidine-4-carboxylate

Methyl 2-(3-benzoylphenyl)-4-methylpent-4-enoate

Methyl 2-(3-benzoylphenyl)acetate

Methyl 2-(3-benzoylphenyl)acrylate

Methyl 2-(3-benzoylphenyl)pent-4-enoate

methyl piperidine-4-carboxylate

Raw FID data (DEPT, COSY, HMBC, HSQC) for the following compound:

2-(2-(1-benzylpiperidin-4-yl)-1-hydroxyethyl)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

(2025)
Subject
Chemistry; Medicine, Health and Life Sciences
Keyword

1HNMR, 13CNMR

Related Publication

Chem. Sci., 2025,16, 8383-8393 https://pubs.rsc.org/en/content/articlelanding/2025/sc/d5sc00070j doi: DOI https://doi.org/10.1039/D5SC00070J

CC BY - Creative Commons Attribution 4.0 CC BY - Creative Commons Attribution 4.0

1 File
NMRs for Retro-forward synthesis design and experimental validation of potent structural analogs of known drugs.zip
ZIP Archive - 84.2 MB - Jul 11, 2025 - 0 Downloads
MD5: 706ffa4f8bc1185317d2f286c3274e76
License: CC BY - Creative Commons Attribution 4.0
1HNMRs and 13CNMRs for Retro-forward synthesis design and experimental validation of potent structural analogs of known drugs
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