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Article ; Online: Resolving Entangled J H-H -Coupling Patterns for Steroidal Structure Determinations by NMR Spectroscopy

Danni Wu / Kathleen Joyce Carillo / Jiun-Jie Shie / Steve S.-F. Yu / Der-Lii M. Tzou

Molecules, Vol 26, Iss 2643, p

2021 Volume 2643

Abstract: ... physiological functions in humans. Because the 1 H signals are inevitably superimposed and entangled with various J H–H ... splitting patterns, such that the individual 1 H chemical shift and associated J H–H coupling identities are ... we devoted to unraveling the entangled J H–H splitting patterns of two similar steroidal compounds having ...

Abstract	For decades, high-resolution 1 H NMR spectroscopy has been routinely utilized to analyze both naturally occurring steroid hormones and synthetic steroids, which play important roles in regulating physiological functions in humans. Because the 1 H signals are inevitably superimposed and entangled with various J H–H splitting patterns, such that the individual 1 H chemical shift and associated J H–H coupling identities are hardly resolved. Given this, applications of thess information for elucidating steroidal molecular structures and steroid/ligand interactions at the atomic level were largely restricted. To overcome, we devoted to unraveling the entangled J H–H splitting patterns of two similar steroidal compounds having fully unsaturated protons, i.e., androstanolone and epiandrosterone (denoted as 1 and 2 , respectively), in which only hydroxyl and ketone substituents attached to C3 and C17 were interchanged. Here we demonstrated that the J H–H values deduced from 1 and 2 are universal and applicable to other steroids, such as testosterone, 3β, 21-dihydroxygregna-5-en-20-one, prednisolone, and estradiol. On the other hand, the 1 H chemical shifts may deviate substantially from sample to sample. In this communication, we propose a simple but novel scheme for resolving the complicate J H–H splitting patterns and 1 H chemical shifts, aiming for steroidal structure determinations.
Keywords	steroid hormones ; proton chemical shifts ; J scalar coupling constants ; structural determinations ; fingerprint patterns ; Organic chemistry ; QD241-441
Subject code	333
Language	English
Publishing date	2021-04-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Controlling Supramolecular Chirality of Two-Component Hydrogels by J- and H-Aggregation of Building Blocks.

Liu, Guofeng / Sheng, Jianhui / Wu, Hongwei / Yang, Chaolong / Yang, Guangbao / Li, Yongxin / Ganguly, Rakesh / Zhu, Liangliang / Zhao, Yanli

Journal of the American Chemical Society

2018 Volume 140, Issue 20, Page(s) 6467–6473

Abstract: ... stacking modes (such as J- and H-aggregation) of building blocks. Herein, two-component hydrogels were ... the J- and H-aggregation of bis(pyridinyl) derivatives, which was collectively confirmed ...

Abstract	While manipulating the helicity of nanostructures is a challenging task, it attracts great research interest on account of its crucial role in better understanding the formation mechanisms of helical systems. For the supramolecular chirality in self-assembly systems, one challenge is how to understand the origin of supramolecular chirality and inherent helicity information on nanostructures regulated by functionality-oriented stacking modes (such as J- and H-aggregation) of building blocks. Herein, two-component hydrogels were prepared by phenylalanine-based enantiomers and achiral bis(pyridinyl) derivatives, where helical nanofibers with inverse handedness as well as controllable helical pitch and diameter were readily obtained through stoichiometric coassembly of these building blocks. The helix inversion was achieved by the transition between the J- and H-aggregation of bis(pyridinyl) derivatives, which was collectively confirmed by circular dichroism, scanning electron microscopy, Fourier transform infrared spectroscopy, and single X-ray crystallography. Interestingly, the helical coassemblies with opposite handedness could be obtained not only from the enantiomeric building blocks but also from the chiral monomers with the same configurational chirality by exchanging achiral additives. This work provides insight into the origin and helicity inversion of supramolecular chirality in molecular self-assembly systems and may shine light on the precise fabrication of chiral nanostructures for potential applications in smart display devices, optoelectronics, and biological systems.
Language	English
Publishing date	2018--23
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	3155-0
ISSN	1520-5126 ; 0002-7863
ISSN (online)	1520-5126
ISSN	0002-7863
DOI	10.1021/jacs.8b03309
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Article ; Online: scBCR-seq revealed a special and novel IG H&L V(D)J allelic inclusion rearrangement and the high proportion dual BCR expressing B cells.

Zhu, Lanwei / Peng, Qi / Wu, Yingjie / Yao, Xinsheng

Cellular and molecular life sciences : CMLS

2023 Volume 80, Issue 11, Page(s) 319

Abstract: Since the initial report of V (D) J "allelic exclusion/inclusion" (allelic exclusion rearrangement ... characteristics of the V(D)J gene family, we found that at least two (or more) of them are derived from over two ... escape) of V(D)J rearrangement. ...

Abstract	Since the initial report of V (D) J "allelic exclusion/inclusion" (allelic exclusion rearrangement or allelic inclusion rearrangement) and the concept of the "dual B cell receptor (BCR)" in 1961, despite ongoing discoveries, the precise proportion and source mechanism of dual BCR under physiological conditions have been puzzling immuologists. This study takes advantage of the single cell B cell receptor sequencing (scBCR-seq) technology, which can perfectly match the heavy and light chains of BCR at the level of a single B cell, and obtain the full length mRNA sequence of the complementary determining region 3 (CDR3). Through analyzing the pairing of functional IGH (immunoglobulin heavy chain) and IGL (immunoglobulin light chain) in single B cell from both human and mouse bone marrow and peripheral blood, it was observed that dual BCR B cells exhibit stable and high levels of expression. Among them, the human bone marrow and peripheral blood contain about 10% dual (or multiple) BCR B cells, while in mouse peripheral blood and bone marrow memory B cells, this proportion reaches around 20%. At the same time, we innovatively found that in each research sample of humans and mice, there are three (or more) functional rearrangements (mRNA level) of a single chain in a single B cell. By analyzing the position, direction and other compositional characteristics of the V(D)J gene family, we found that at least two (or more) of them are derived from over two (or more) specific allelic inclusion rearrangements of a single chromosome (mRNA molecular level evidence), our findings also highlighted the necessity of classified single cell sequencing data based on single, dual (or multiple) and cannot be assembled into BCR when analyzing the B cell repertoire. The results of this article provides new methods and modeling references for evaluating the proportion and source mechanisms of dual BCR B cells, as well as potential significance of allelic inclusion (exclusion escape) of V(D)J rearrangement.
MeSH term(s)	Mice ; Humans ; Animals ; Receptors, Antigen, B-Cell/genetics ; Receptors, Antigen, B-Cell/metabolism ; B-Lymphocytes/metabolism ; Immunoglobulin Heavy Chains/genetics ; Immunoglobulin Heavy Chains/metabolism ; RNA, Messenger/genetics
Chemical Substances	Receptors, Antigen, B-Cell ; Immunoglobulin Heavy Chains ; RNA, Messenger
Language	English
Publishing date	2023-10-07
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	1358415-7
ISSN	1420-9071 ; 1420-682X
ISSN (online)	1420-9071
ISSN	1420-682X
DOI	10.1007/s00018-023-04973-8
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Article: Erratum: Lee, H.H., et al. Histone 2A Family Member J Drives Mesenchymal Transition and Temozolomide Resistance in Glioblastoma Multiforme.

Lee, Hsun-Hua / Lin, Che-Hsuan / Lin, Hui-Yu / Kuei, Chia-Hao / Zheng, Jing-Quan / Wang, Yuan-Hung / Lu, Long-Sheng / Lee, Fei-Peng / Hu, Chaur-Jong / Wu, Dean / Lin, Yuan-Feng

Cancers

2020 Volume 12, Issue 9

Abstract: The authors wish to make the following changes to this paper [ ... ]. ...

Abstract	The authors wish to make the following changes to this paper [...].
Language	English
Publishing date	2020-09-16
Publishing country	Switzerland
Document type	Journal Article ; Published Erratum
ZDB-ID	2527080-1
ISSN	2072-6694
ISSN	2072-6694
DOI	10.3390/cancers12092649
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Article ; Online: Alstoscholarisines H-J, Indole Alkaloids from Alstonia scholaris: Structural Evaluation and Bioinspired Synthesis of Alstoscholarisine H.

Pan, Zhiqiang / Qin, Xu-Jie / Liu, Ya-Ping / Wu, Ting / Luo, Xiao-Dong / Xia, Chengfeng

Organic letters

2016 Volume 18, Issue 4, Page(s) 654–657

Abstract: Alstoscholarisines H-J (1-3), new monoterpenoid indole alkaloids with an unprecedented skeleton ... The total synthesis of alstoscholarisine H was achieved via the regioselective nucleophilic addition ...

Abstract	Alstoscholarisines H-J (1-3), new monoterpenoid indole alkaloids with an unprecedented skeleton created via the formation of a C-3/N-1 bond, were isolated from Alstonia scholaris. Their structures were established by extensive spectroscopic analyses and the assessment of single-crystal X-ray diffraction data. The total synthesis of alstoscholarisine H was achieved via the regioselective nucleophilic addition of pyridinium through a bioinspired iminium ion intermediate followed by Pictet-Spengler-like cyclization.
MeSH term(s)	Alstonia/chemistry ; Crystallography, X-Ray ; Molecular Conformation ; Molecular Structure ; Secologanin Tryptamine Alkaloids/chemical synthesis ; Secologanin Tryptamine Alkaloids/chemistry ; Secologanin Tryptamine Alkaloids/isolation & purification
Chemical Substances	Secologanin Tryptamine Alkaloids ; alstoscholarisine H
Language	English
Publishing date	2016-02-19
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ISSN	1523-7052
ISSN (online)	1523-7052
DOI	10.1021/acs.orglett.5b03583
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article: Controlling Supramolecular Chirality of Two-Component Hydrogels by J- and H-Aggregation of Building Blocks

Liu, Guofeng / Chaolong Yang / Guangbao Yang / Hongwei Wu / Jianhui Sheng / Liangliang Zhu / Rakesh Ganguly / Yanli Zhao / Yongxin Li

Journal of the American Chemical Society. 2018 May 07, v. 140, no. 20

2018

Abstract	While manipulating the helicity of nanostructures is a challenging task, it attracts great research interest on account of its crucial role in better understanding the formation mechanisms of helical systems. For the supramolecular chirality in self-assembly systems, one challenge is how to understand the origin of supramolecular chirality and inherent helicity information on nanostructures regulated by functionality-oriented stacking modes (such as J- and H-aggregation) of building blocks. Herein, two-component hydrogels were prepared by phenylalanine-based enantiomers and achiral bis(pyridinyl) derivatives, where helical nanofibers with inverse handedness as well as controllable helical pitch and diameter were readily obtained through stoichiometric coassembly of these building blocks. The helix inversion was achieved by the transition between the J- and H-aggregation of bis(pyridinyl) derivatives, which was collectively confirmed by circular dichroism, scanning electron microscopy, Fourier transform infrared spectroscopy, and single X-ray crystallography. Interestingly, the helical coassemblies with opposite handedness could be obtained not only from the enantiomeric building blocks but also from the chiral monomers with the same configurational chirality by exchanging achiral additives. This work provides insight into the origin and helicity inversion of supramolecular chirality in molecular self-assembly systems and may shine light on the precise fabrication of chiral nanostructures for potential applications in smart display devices, optoelectronics, and biological systems.
Keywords	additives ; circular dichroism spectroscopy ; enantiomers ; Fourier transform infrared spectroscopy ; hydrogels ; nanofibers ; optical isomerism ; scanning electron microscopy ; X-ray diffraction
Language	English
Dates of publication	2018-0507
Size	p. 6467-6473.
Publishing place	American Chemical Society
Document type	Article
ZDB-ID	3155-0
ISSN	1520-5126 ; 0002-7863
ISSN (online)	1520-5126
ISSN	0002-7863
DOI	10.1021/jacs.8b03309
Database	NAL-Catalogue (AGRICOLA)

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Article ; Online: Organogels based on J- and H-type aggregates of amphiphilic perylenetetracarboxylic diimides.

Wu, Haixia / Xue, Lin / Shi, Yan / Chen, Yanli / Li, Xiyou

Langmuir : the ACS journal of surfaces and colloids

2011 Volume 27, Issue 6, Page(s) 3074–3082

Abstract: ... absorption and emission spectra. The results indicate that the gel of compound 1 is composed of H-aggregates ... whereas the gel of compound 3 is composed of J-aggregates. The reversible transformation between gel and solution ...

Abstract	Three new perylenetetracarboxylic diimide (PDI) compounds substituted with hydrophobic and/or hydrophilic groups at the two imide nitrogen positions, namely N,N'-di[N-(4-aminophenyl)-3,4,5-tris(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)benzamide]-1,7-di(4-tert-butylphenoxy)perylene-3,4;9,10-tetracarboxylic diimide (1), N,N'-di[N-amido-3,4,5-tris(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)benzamide]-1,7-di(4-tert-butylphenoxy)perylene-3,4;9,10-tetracarboxylic diimide (2), and N-amido-3,4,5-tris(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)benzamide-N'-amido-3,4,5-tris(dodecyloxy)benzamide-1,7-di(4-tert-butylphenoxy)perylene-3,4;9,10-tetracarboxylate diimide (3), have been designed and prepared. The gelating abilities of them in different solvents have been investigated, and the results indicated that compounds 1 and 3 can form fluorescent gels whereas compound 2 cannot. The properties of the gels of compounds 1 and 3 have been investigated by UV-vis absorption and emission spectra. The results indicate that the gel of compound 1 is composed of H-aggregates, whereas the gel of compound 3 is composed of J-aggregates. The reversible transformation between gel and solution states induced by temperature change is observed. The structure of dried gel has been investigated by X-ray diffraction (XRD) experiments, and the morphology has been measured by atomic force microscopy (AFM). This research revealed successfully the crucial roles of amphiphilic properties and the side-chain conformations in controlling the gelating properties of PDI molecules. This information may be useful for the design of novel organogels based on perylenetetracarboxylic diimides.
Language	English
Publishing date	2011-03-15
Publishing country	United States
Document type	Journal Article
ZDB-ID	2005937-1
ISSN	1520-5827 ; 0743-7463
ISSN (online)	1520-5827
ISSN	0743-7463
DOI	10.1021/la104888p
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Article ; Online: State-resolved differential and integral cross sections for the Ne + H2 (+) (v = 0-2, j = 0) → NeH(+) + H reaction.

Wu, Hui / Yao, Cui-Xia / He, Xiao-Hu / Zhang, Pei-Yu

The Journal of chemical physics

2016 Volume 144, Issue 18, Page(s) 184301

Abstract: ... j = 0) are performed on the most accurate LZHH potential energy surface, with the product Jacobi ... coordinate based time-dependent wave packet method including the Coriolis coupling. The J = 0 reaction ... symmetric peaked to forward scattering biased. This forward bias can be attributed to the larger J partial ...

Abstract	State-to-state quantum dynamic calculations for the proton transfer reaction Ne + H2 (+) (v = 0-2, j = 0) are performed on the most accurate LZHH potential energy surface, with the product Jacobi coordinate based time-dependent wave packet method including the Coriolis coupling. The J = 0 reaction probabilities for the title reaction agree well with previous results in a wide range of collision energy of 0.2-1.2 eV. Total integral cross sections are in reasonable agreement with the available experiment data. Vibrational excitation of the reactant is much more efficient in enhancing the reaction cross sections than translational and rotational excitation. Total differential cross sections are found to be forward-backward peaked with strong oscillations, which is the indication of the complex-forming mechanism. As the collision energy increases, state-resolved differential cross section changes from forward-backward symmetric peaked to forward scattering biased. This forward bias can be attributed to the larger J partial waves, which makes the reaction like an abstraction process. Differential cross sections summed over two different sets of J partial waves for the v = 0 reaction at the collision energy of 1.2 eV are plotted to illustrate the importance of large J partial waves in the forward bias of the differential cross sections.
Language	English
Publishing date	2016-05-14
Publishing country	United States
Document type	Journal Article
ZDB-ID	3113-6
ISSN	1089-7690 ; 0021-9606
ISSN (online)	1089-7690
ISSN	0021-9606
DOI	10.1063/1.4947014
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Article: Alstoscholarisines HâJ, Indole Alkaloids from Alstonia scholaris: Structural Evaluation and Bioinspired Synthesis of Alstoscholarisine H

Pan, Zhiqiang / Qin Xu-Jie / Liu Ya-Ping / Wu Ting / Luo Xiao-Dong / Xia Chengfeng

Organic letters. 2016 Feb. 19, v. 18, no. 4

2016

Abstract: Alstoscholarisines HâJ (1â3), new monoterpenoid indole alkaloids with an unprecedented skeleton ... The total synthesis of alstoscholarisine H was achieved via the regioselective nucleophilic addition ...

Abstract	Alstoscholarisines HâJ (1â3), new monoterpenoid indole alkaloids with an unprecedented skeleton created via the formation of a C-3/N-1 bond, were isolated from Alstonia scholaris. Their structures were established by extensive spectroscopic analyses and the assessment of single-crystal X-ray diffraction data. The total synthesis of alstoscholarisine H was achieved via the regioselective nucleophilic addition of pyridinium through a bioinspired iminium ion intermediate followed by PictetâSpengler-like cyclization.
Keywords	Alstonia scholaris ; Lewis bases ; X-ray diffraction ; chemical reactions ; chemical structure ; indole alkaloids ; monoterpenoids ; regioselectivity ; spectral analysis
Language	English
Dates of publication	2016-0219
Size	p. 654-657.
Publishing place	American Chemical Society
Document type	Article
ISSN	1523-7052
DOI	10.1021%2Facs.orglett.5b03583
Database	NAL-Catalogue (AGRICOLA)

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Article ; Online: Isotopic effects on stereodynamics for the two reactions: H + LiH+(v = 0, j = 0) --> H2 + Li+ and H+ + LiH(v = 0, j = 0) --> H2(+) + Li.

Li, Xiaohu / Wang, Meishan / Pino, Ilaria / Yang, Chuanlu / Wu, Jicheng

Physical chemistry chemical physics : PCCP

2010 Volume 12, Issue 28, Page(s) 7942–7949

Abstract: ... energy surfaces (PESs) of Martinazzo et al. (J. Chem. Phys., 2003, 119, 11241). The corresponding ... reactions comprise: (i) H/D/T + LiH(+) --> HH/HD/HT + Li(+) and H + LiH(+)/LiD(+)/LiT(+) --> HH/HD/HT + Li ... ii) H(+)/D(+)/T(+) + LiH --> HH(+)/HD(+)/HT(+) + Li and H(+) + LiH/LiD/LiT --> HH(+)/HD(+)/HT(+) + Li ...

Abstract	The isotopic effects on stereodynamic properties for the title reactions occurring on the two lowest-lying electronic potential energy surfaces (PESs) of LiH(2)(+) are investigated in detail by means of the quasi-classical trajectory (QCT) method at a collision energy of 0.5 eV, using the ab initio potential energy surfaces (PESs) of Martinazzo et al. (J. Chem. Phys., 2003, 119, 11241). The corresponding reactions comprise: (i) H/D/T + LiH(+) --> HH/HD/HT + Li(+) and H + LiH(+)/LiD(+)/LiT(+) --> HH/HD/HT + Li(+); (ii) H(+)/D(+)/T(+) + LiH --> HH(+)/HD(+)/HT(+) + Li and H(+) + LiH/LiD/LiT --> HH(+)/HD(+)/HT(+) + Li. Differential cross sections (DCSs) and alignments of the product rotational angular momentum for all of these reactions are reported. The results illustrate that the reason for the abnormal behavior of the DCSs for the title reactions reported in the previous work is ascribed to the sensitive role of the projectile atomic mass, and indicate that the long-range interactions play a more important role than the mass factor in ion-molecule reactions. The current topic for this special mass combination system shows some new features of the stereodynamics differing from the previous studies for "typical" mass-combination reactions.
Language	English
Publishing date	2010-07-28
Publishing country	England
Document type	Journal Article
ZDB-ID	1476244-4
ISSN	1463-9084 ; 1463-9076
ISSN (online)	1463-9084
ISSN	1463-9076
DOI	10.1039/b926879k
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