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FTIR spectrum of S086 in the ξ-crystal form in CH 2 Cl 2 (a) and the α-crystal form in acetone (b) in the spectral range of 1500–1650 cm –1 , with peak area normalized, and spectra fitted using Voigt functions. In particular, two asymmetric stretching modes of carboxylic groups in <t>EXP3174</t> are estimated with an area ratio of 1:1 in (a) and 1:3 in (b). The strong and sharp peak is due to the asymmetric stretching mode of carboxylic acid, and the high-frequency peak is assigned to the amide-I mode in sacubitril.
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FTIR spectrum of S086 in the ξ-crystal form in CH 2 Cl 2 (a) and the α-crystal form in acetone (b) in the spectral range of 1500–1650 cm –1 , with peak area normalized, and spectra fitted using Voigt functions. In particular, two asymmetric stretching modes of carboxylic groups in <t>EXP3174</t> are estimated with an area ratio of 1:1 in (a) and 1:3 in (b). The strong and sharp peak is due to the asymmetric stretching mode of carboxylic acid, and the high-frequency peak is assigned to the amide-I mode in sacubitril.
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FTIR spectrum of S086 in the ξ-crystal form in CH 2 Cl 2 (a) and the α-crystal form in acetone (b) in the spectral range of 1500–1650 cm –1 , with peak area normalized, and spectra fitted using Voigt functions. In particular, two asymmetric stretching modes of carboxylic groups in <t>EXP3174</t> are estimated with an area ratio of 1:1 in (a) and 1:3 in (b). The strong and sharp peak is due to the asymmetric stretching mode of carboxylic acid, and the high-frequency peak is assigned to the amide-I mode in sacubitril.
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FTIR spectrum of S086 in the ξ-crystal form in CH 2 Cl 2 (a) and the α-crystal form in acetone (b) in the spectral range of 1500–1650 cm –1 , with peak area normalized, and spectra fitted using Voigt functions. In particular, two asymmetric stretching modes of carboxylic groups in <t>EXP3174</t> are estimated with an area ratio of 1:1 in (a) and 1:3 in (b). The strong and sharp peak is due to the asymmetric stretching mode of carboxylic acid, and the high-frequency peak is assigned to the amide-I mode in sacubitril.
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FTIR spectrum of S086 in the ξ-crystal form in CH 2 Cl 2 (a) and the α-crystal form in acetone (b) in the spectral range of 1500–1650 cm –1 , with peak area normalized, and spectra fitted using Voigt functions. In particular, two asymmetric stretching modes of carboxylic groups in <t>EXP3174</t> are estimated with an area ratio of 1:1 in (a) and 1:3 in (b). The strong and sharp peak is due to the asymmetric stretching mode of carboxylic acid, and the high-frequency peak is assigned to the amide-I mode in sacubitril.
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FTIR spectrum of S086 in the ξ-crystal form in CH 2 Cl 2 (a) and the α-crystal form in acetone (b) in the spectral range of 1500–1650 cm –1 , with peak area normalized, and spectra fitted using Voigt functions. In particular, two asymmetric stretching modes of carboxylic groups in <t>EXP3174</t> are estimated with an area ratio of 1:1 in (a) and 1:3 in (b). The strong and sharp peak is due to the asymmetric stretching mode of carboxylic acid, and the high-frequency peak is assigned to the amide-I mode in sacubitril.
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FTIR spectrum of S086 in the ξ-crystal form in CH 2 Cl 2 (a) and the α-crystal form in acetone (b) in the spectral range of 1500–1650 cm –1 , with peak area normalized, and spectra fitted using Voigt functions. In particular, two asymmetric stretching modes of carboxylic groups in EXP3174 are estimated with an area ratio of 1:1 in (a) and 1:3 in (b). The strong and sharp peak is due to the asymmetric stretching mode of carboxylic acid, and the high-frequency peak is assigned to the amide-I mode in sacubitril.

Journal: ACS Omega

Article Title: Revealing Local Structure of Angiotensin Receptor-Neprilysin Inhibitor (S086) Drug Cocrystal by Linear and Nonlinear Infrared Spectroscopies

doi: 10.1021/acsomega.4c07887

Figure Lengend Snippet: FTIR spectrum of S086 in the ξ-crystal form in CH 2 Cl 2 (a) and the α-crystal form in acetone (b) in the spectral range of 1500–1650 cm –1 , with peak area normalized, and spectra fitted using Voigt functions. In particular, two asymmetric stretching modes of carboxylic groups in EXP3174 are estimated with an area ratio of 1:1 in (a) and 1:3 in (b). The strong and sharp peak is due to the asymmetric stretching mode of carboxylic acid, and the high-frequency peak is assigned to the amide-I mode in sacubitril.

Article Snippet: Attenuated total reflection (ATR) IR spectra of EXP3174 power were also measured by Nicolet iS5 (Thermo Fisher).

Techniques:

Asymmetric and symmetric COO – vibrational frequency difference analysis. Δυ a-s (ionic) (black dashed lines) were obtained from EXP3174: sacubitril = 1:1 (without Ca 2+ ) in CH 2 Cl 2 (a and c) or in acetone (b and d), and Δυ a-s (sample) (colored solid lines) were obtained from S086 in the ξ-crystal form in CH 2 Cl 2 (a and c) and the α-crystal form in acetone (b and d). Pink lines: derived from the low-frequency as -COO – modes of EXP3174; red solid lines: derived from the high-frequency as -COO – modes of EXP3174; blue solid lines: derived from the as -COO – modes of sacubitril. Arrows show the values of [Δυ a-s (sample) – Δυ a-s (ionic) ]. Data were summarized in Tables S5 and S6 of SI. See the text for details.

Journal: ACS Omega

Article Title: Revealing Local Structure of Angiotensin Receptor-Neprilysin Inhibitor (S086) Drug Cocrystal by Linear and Nonlinear Infrared Spectroscopies

doi: 10.1021/acsomega.4c07887

Figure Lengend Snippet: Asymmetric and symmetric COO – vibrational frequency difference analysis. Δυ a-s (ionic) (black dashed lines) were obtained from EXP3174: sacubitril = 1:1 (without Ca 2+ ) in CH 2 Cl 2 (a and c) or in acetone (b and d), and Δυ a-s (sample) (colored solid lines) were obtained from S086 in the ξ-crystal form in CH 2 Cl 2 (a and c) and the α-crystal form in acetone (b and d). Pink lines: derived from the low-frequency as -COO – modes of EXP3174; red solid lines: derived from the high-frequency as -COO – modes of EXP3174; blue solid lines: derived from the as -COO – modes of sacubitril. Arrows show the values of [Δυ a-s (sample) – Δυ a-s (ionic) ]. Data were summarized in Tables S5 and S6 of SI. See the text for details.

Article Snippet: Attenuated total reflection (ATR) IR spectra of EXP3174 power were also measured by Nicolet iS5 (Thermo Fisher).

Techniques: Derivative Assay

Illustration of local structures in the ξ-crystal form (a and c) and the α-crystal form (b and d) of S086 deduced from the vibrational frequency analysis of the carboxyl groups of EXP3174 (upper row) and sacubitril (lower row). Six Ca 2+ ions are numbered in (b). Internal water molecules are ignored for simplification in (a) and are unknown in (b).

Journal: ACS Omega

Article Title: Revealing Local Structure of Angiotensin Receptor-Neprilysin Inhibitor (S086) Drug Cocrystal by Linear and Nonlinear Infrared Spectroscopies

doi: 10.1021/acsomega.4c07887

Figure Lengend Snippet: Illustration of local structures in the ξ-crystal form (a and c) and the α-crystal form (b and d) of S086 deduced from the vibrational frequency analysis of the carboxyl groups of EXP3174 (upper row) and sacubitril (lower row). Six Ca 2+ ions are numbered in (b). Internal water molecules are ignored for simplification in (a) and are unknown in (b).

Article Snippet: Attenuated total reflection (ATR) IR spectra of EXP3174 power were also measured by Nicolet iS5 (Thermo Fisher).

Techniques: