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Raw data for "Computational synthesis design for controlled degradation and revalorization"

Version 1.0

Żądło-Dobrowolska, Anna, 2025, "Raw data for "Computational synthesis design for controlled degradation and revalorization"", https://doi.org/10.18150/XX3IRQ, RepOD, V1

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Description

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

levulinic acid

succinic acid

succinamide

butane-1,4-diamine

succinonitrile

quininone and quinidinone

(E)-(6-methoxyquinolin-4-yl)((4S,5R)-5-vinylquinuclidin-2-yl)methanone oxime

(Z)-(6-methoxyquinolin-4-yl)((4S,5R)-5-vinylquinuclidin-2-yl)methanone oxime

2-((3R,4R)-1-tosyl-3-vinylpiperidin-4-yl)acetaldehyde

methoxyquinoline-4-carbonitrile

6-methoxyquinoline-4-carbaldehyde

6-methoxyquinoline-4-carboxamide

6-methoxyquinoline-4-carboxamide isolated in 1-pot 4-step procedure

less polar isomer of 6-methoxy-N-((4S,5R)-5-vinylquinuclidin-2-yl)quinoline-4-carboxamide

more polar isomer of 6-methoxy-N-((4S,5R)-5-vinylquinuclidin-2-yl)quinoline-4-carboxamide

(E)-(6-methoxyquinolin-4-yl)((4S,5R)-5-vinylquinuclidin-2-yl)methanone O-tosyl oxime

(Z)-(6-methoxyquinolin-4-yl)((4S,5R)-5-vinylquinuclidin-2-yl)methanone O-tosyl oxime

6-methoxyquinoline-4-carboxamide synthesized from 6-Methoxy-N-((4S,5R)-5-vinylquinuclidin-2-yl)quinoline-4-carboxamide

(2024)
Subject
Chemistry
Keyword

CNMR, HNMR

Related Publication

Żądło-Dobrowolska, A., Molga, K., Kolodiazhna, O. O., Szymkuć, S., Moskal, M., Roszak, R., & Grzybowski, B. A. (2024). Computational synthesis design for controlled degradation and revalorization. Nature Synthesis, 3(5), 643-654. https://www.nature.com/articles/s44160-024-00497-6 doi: 10.1038/s44160-024-00497-6

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

1 File
NMR Nat Synth.zip
ZIP Archive - 20.6 MB - Mar 7, 2025 - 1 Download
MD5: a91a732e8ede7417d3709dbc9fb42dc6
License: CC BY - Creative Commons Attribution 4.0
Raw FID data (1HNMR and 13CNMR) for the following compounds: levulinic acid succinic acid succinamide butane-1,4-diamine succinonitrile quininone and quinidinone (E)-(6-methoxyquinolin-4-yl)((4S,5R)-5-vinylquinuclidin-2-yl)methanone oxime (Z)-(6-methoxyquinolin-4-yl)((4S,5R)-5-vinylquinuclidin-2-yl)methanone oxime 2-((3R,4R)-1-tosyl-3-vinylpiperidin-4-yl)acetaldehyde methoxyquinoline-4-carbonitrile 6-methoxyquinoline-4-carbaldehyde 6-methoxyquinoline-4-carboxamide 6-methoxyquinoline-4-carboxamide isolated in 1-pot 4-step procedure less polar isomer of 6-methoxy-N-((4S,5R)-5-vinylquinuclidin-2-yl)quinoline-4-carboxamide more polar isomer of 6-methoxy-N-((4S,5R)-5-vinylquinuclidin-2-yl)quinoline-4-carboxamide (E)-(6-methoxyquinolin-4-yl)((4S,5R)-5-vinylquinuclidin-2-yl)methanone O-tosyl oxime (Z)-(6-methoxyquinolin-4-yl)((4S,5R)-5-vinylquinuclidin-2-yl)methanone O-tosyl oxime 6-methoxyquinoline-4-carboxamide synthesized from 6-Methoxy-N-((4S,5R)-5-vinylquinuclidin-2-yl)quinoline-4-carboxamide
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