Interaction

curated

Interaction Scheme

Molecule

Untitled
3-Chloro-1,2-propanediol

c = 0.0 — 41700.0 µM

Host

Syn amide naphthotube
syn-Amide Naphthotube

c = 200.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 250.0 ± 3.0 M-1
Kd =
logKa = 2.4 ± 0.01
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -13.69 ± 0.03 -3.27 ± 0.01
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus H-1
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Deuterium Oxide
Please find here information about the dataset this interaction is part of.
Citation:

W. Jiang, Z. Chen, M. Quan, L. Wang, T. Yang, SupraBank 2024, A Green and Wide‐Scope Approach for Chiroptical Sensing of Organic Molecules through Biomimetic Recognition in Water (dataset). https://doi.org/10.34804/supra.20240523557

Link: https://doi.org/10.34804/supra.20240523557
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

L. L. Wang, M. Quan, T. L. Yang, Z. Chen, W. Jiang, Angew Chem Int Ed 2020, 59, 23817–23824.

Link: https://doi.org/10.1002/anie.202011566
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 3-Chloro-1,2-propanediol (0.08 M) and syn-Amide Naphthotube (0 — 0.16 M).