Spectroscopy and Spectral Analysis, Volume. 42, Issue 7, 2047(2022)
IR Characterizations of Ribavirin, Chloroquine Diphosphate and Abidol Hydrochloride
Figures & Tables(11)
Fig. 1. The structures of Arbidol hydrochloride and Chloroquine phosphate before (a) and after (b) optimization
Fig. 1. The monomer (after optimization, a) and crystal structure (b) of Ribavirin
Fig. 2. Comparison of theoretical (a, based on the monomer) and experimental (b) spectra of three antiviral drugs
Fig. 3. Comparison of experimental and calculation (based on the crystal) THz spectra of Ribavirin
Fig. 4. Comparison of the experimental (a) and calculated (b, based on the monomer) MIR spectra of Abidol hydrochloride ranging between 400 and 4 000 cm-1
Fig. 5. Comparison of the experimental (a) and calculated (b, based on the monomer) MIR spectra of Chloroquine phosphate ranging between 400 and 4 000 cm-1
Fig. 6. Comparison of the experimental (a) and calculated (b, based on the monomer and (c) based on the crystal) MIR spectra of Ribavirin ranging between 400 and 4 000 cm-1
Table 1. Experimental and calculated (based on the monomer) MIR vibration frequencies and corresponding vibrational modes for Chloroquine phosphate
View tableView in ArticleTable 1. Experimental and calculated (based on the monomer) MIR vibration frequencies and corresponding vibrational modes for Chloroquine phosphate
Chloroquine phosphate Experimental Calculated Main vibrational modes Peaks/cm-1 526 459 磷酸面内弯曲+二乙基弱面内扭曲 659 590
681喹啉基面内弯曲
磷酸上O—H键面内摇摆769 790 磷酸面内伸缩和摇摆 833 866
893磷酸面内伸缩和摇摆
磷酸面内伸缩和摇摆+喹啉基弱面内弯曲945 991 磷酸面外摇摆 1 018 1 055 磷酸面外弯曲 1 064
1 0911 161 磷酸反对称伸缩和面内摇摆+喹啉基弱面内摇摆 1 212 1 243 磷酸反对称伸缩和面内摇摆+喹啉基弱面内摇摆 1 337
1 367
1 3921 346 磷酸伸缩加面外摇摆 1 456 1 443
1 483喹啉基面内摇摆+戊二胺弱面内摇摆
喹啉基面内摇摆和弯曲+戊二胺面内摇摆1 550 1 535 喹啉基面内摇摆和弯曲+戊二胺上N—H键面内摇摆 1 611 1 592
1 665喹啉基面内摇摆和弯曲+戊二胺上N—H键面内摇摆
喹啉基上N—H键面内摇摆2 688 2 528 喹啉基上N—H键面内伸缩 2 938 2 836
2 964
3 034二乙基上C—H键面内伸缩
戊二胺上C—H键面内伸缩
磷酸上O—H键面内伸缩3 098 3 111 喹啉基上C—H键面内伸缩 3 233
3 4193 368 磷酸上O—H键面内伸缩
Table 1. Experimental and calculated (based on the crystal) THz vibration frequencies and corresponding vibrational modes of Ribavirin
View tableView in ArticleTable 1. Experimental and calculated (based on the crystal) THz vibration frequencies and corresponding vibrational modes of Ribavirin
Ribavirin Experimental Calculated Peaks/THz Main vibrational
modesDescription 2.01 2.15 振转动 集体振动, 面外摇摆和弯曲 2.68 3.06 振转动 集体振动, 面外摇摆和弯曲 3.37 3.45 振转动 集体振动, 面外摇摆和弯曲 4.05 4.41 振转动 集体振动, 面外摇摆和弯曲 4.83
5.455.55 振转动 集体振动, 面外弯曲 5.92
6.426.46 振转动 集体振动, 面外弯曲 7.14 7.28 振转动 集体振动, 面外摇摆和弱伸缩 8.34 振转动 集体振动, 面外摇摆和弱伸缩 9.72 振转动 集体振动, 面外摇摆和弱伸缩
Table 2. Experimental and calculated (based on the monomer* and the crystal#) MIR vibration frequencies and corresponding vibrational modes for Ribavirin
View tableView in ArticleTable 2. Experimental and calculated (based on the monomer* and the crystal#) MIR vibration frequencies and corresponding vibrational modes for Ribavirin
Ribavirin Experimental Calculated* Calculated# Main vibrational modes* Main vibrational modes# Peaks/cm-1 432 465 462 呋喃核糖上O—H键面内摇摆 呋喃核糖上O—H键、羧酰胺上NH2键面外摇摆 532 547 599 呋喃核糖面内弯曲+羧酰胺上NH2键面外摇摆 呋喃核糖上O—H键、羧酰胺上NH2键面内摇摆 574 614 呋喃核糖面内弯曲 596 668 663
687720 羧酰胺面内弯曲
呋喃核糖面内弯曲呋喃核糖、羧酰胺面内弯曲 769 745 763 呋喃核糖面内弯曲+三氮唑弱面内弯曲 呋喃核糖上O—H键面内摇摆 830 811 815 呋喃核糖面外弯曲+三氮唑面外弯曲 呋喃核糖面内弯曲+三氮唑弱面内弯曲 890 866
888
930866 呋喃核糖面外弯曲和摇摆
三氮唑上C—H键面外摇摆
呋喃核糖面内弯曲呋喃核糖面外弯曲和摇摆 957 976 979 呋喃核糖面外弯曲和摇摆 呋喃核糖面外弯曲和摇摆 1 036 1 021
1 0761 024
1 061呋喃核糖、三氮唑面内弯曲 三氮唑面内弯曲+呋喃核糖弱面内弯曲
呋喃核糖面内弯曲1 064 1 100 1 088 呋喃核糖、三氮唑面内弯曲 呋喃核糖面内弯曲 1 100
1 140
1 1851 188 1 170 呋喃核糖上O—H键面内摇摆+三氮唑上C—H键面内摇摆 三氮唑上C—H键面内摇摆 1 222 1 246 1 219 三氮唑面内弯曲、C—H和N—H键面内摇摆 呋喃核糖上C—H、O—H键面内摇摆 1 267 1 258 呋喃核糖上C—H、 O—H键面内摇摆 1 282 1 298 呋喃核糖上C—H、 O—H键面内摇摆+三氮唑面内弯曲、 C—H和N—H键面内摇摆 1 340 1 340 1 343 呋喃核糖上C—H、 O—H键面内摇摆 呋喃核糖上C—H、 O—H键面内摇摆 1 377 1 374
1 4131 389 呋喃核糖上C—H、 O—H键面内摇摆
呋喃核糖上C—H键面内摇摆+三氮唑面内伸缩呋喃核糖上C—H、 O—H键面内摇摆 1 437 1 438 1 434 三氮唑面内伸缩+羧酰胺面内伸缩和摇摆 三氮唑面内伸缩+羧酰胺面内伸缩和摇摆 1 489 1 477 1 483 三氮唑面内伸缩和摇摆 三氮唑、羧酰胺面内伸缩和摇摆 1 620 1 568 1 620 羧酰胺上NH2剪式振动 羧酰胺上NH2剪式振动 1 660 1 726 1 681
1 702羧酰胺上C=O键面内伸缩、 N—H键面内摇摆 羧酰胺上C=O键面内伸缩、 N—H键面内摇摆
羧酰胺上C=O键面内伸缩、 N—H键面内摇摆2 920
2 9542 964 2 949
2 992呋喃核糖上C—H键面内伸缩 呋喃核糖上C—H键面内伸缩
呋喃核糖上C—H键面内伸缩3 074 3 185 3 218 呋喃核糖上C—H键反对称伸缩 三氮唑上C—H键面内伸缩 3 117 3 507 3 338 羧酰胺上NH2对称伸缩 羧酰胺上NH2键对称伸缩 3 266 3 642 3 372 羧酰胺上NH2反对称伸缩 呋喃核糖上O—H键面内伸缩 3 343 3 670 3 449 呋喃核糖上O—H键面内伸缩 呋喃核糖上O—H键面内伸缩 3 449 3 766 3 531
3 545呋喃核糖上O—H键面内伸缩 呋喃核糖上O—H键面内伸缩
呋喃核糖上O—H键面内伸缩
Table 2. Experimental and calculated (based on the monomer) MIR vibration frequencies and corresponding vibrational modes for Abidol hydrochloride
View tableView in ArticleTable 2. Experimental and calculated (based on the monomer) MIR vibration frequencies and corresponding vibrational modes for Abidol hydrochloride
Abidol hydrochloride Experimental Calculated Main vibrational modes Peaks/cm-1 483 506 盐酸分子Cl—H键面内摇摆 687 695 苯环上C—H键面外弯曲+吲哚面外弯曲 741 743 吲哚面外弯曲+苯环上C—H键弱面外弯曲 781 786 吲哚弱面外弯曲+羧酸乙酯面外弯曲 863
890834 二甲氨甲基对称伸缩 957 929
950吲哚、 二甲氨甲基、 甲基、 羧酸乙酯面外弯曲 1 042 1 030 吲哚、 二甲氨甲基、 甲基、 羧酸乙酯面外弯曲 1 088 1 063 吲哚、 二甲氨甲基、 甲基、 羧酸乙酯面外弯曲 1 130 1 123 吲哚、 甲基、 羧酸乙酯面外弯曲 1 185 1 172 吲哚、 二甲氨甲基、 羟基、 甲基面外弯曲 1 231
1 2581 238 吲哚面内伸缩+羟基面内摇摆 1 325 1 312 吲哚面内伸缩+二甲氨甲基、 羟基、 甲基、 羧酸乙酯面内摇摆 1 386 1 344 吲哚面内伸缩+甲基面外摇摆+羟基面内摇摆+羧酸乙酯弱面内摇摆 1 419 1 413 吲哚面内扭曲+甲基面外摇摆+二甲氨甲基面内外摇摆 1 474 1 458 二甲胺甲基面内摇摆+CH2面外摇摆 1 504 1 511 吲哚面内伸缩+CH2面外摇摆+甲基面外扭曲+羧酸乙酯面外弯曲 1 580 1 560 吲哚弱面外弯曲 1 677 1 710 羧酸乙酯面外弯曲 2 896 2 844 二甲氨甲基上C—H键面内伸缩 2 969 2 919
2 980
3 032二甲氨甲基上C—H键面内伸缩
甲基面内伸缩
二甲氨甲基上 C—H键反对称伸缩3 117 3 117 苯环上C—H键对称伸缩
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Jing-yi CHEN, Nan ZHU, Jia-nan ZAN, Zi-kang XIAO, Jing ZHENG, Chang LIU, Rui SHEN, Fang WANG, Yun-fei LIU, Ling JIANG. IR Characterizations of Ribavirin, Chloroquine Diphosphate and Abidol Hydrochloride[J]. Spectroscopy and Spectral Analysis, 2022, 42(7): 2047
Paper Information
Category: Orginal Article
Received: May. 29, 2021
Accepted: --
Published Online: Nov. 16, 2022
The Author Email: CHEN Jing-yi (nzhuwork@126.com)
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