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1.
The title compound, 4‐amino‐1‐(2‐deoxy‐β‐d ‐erythropentofuranosyl)‐5‐(prop‐1‐ynyl)pyrimidin‐2(1H)‐one, C12H15N3O4, shows two conformations in the crystalline state which differ mainly in the glycosylic bond torsion angle and the sugar pucker. Both mol­ecules exhibit an anti glycosylic bond conformation, with torsion angles χ = −135.0 (2) and −156.4 (2)° for mol­ecules 1 and 2, respectively. The sugar moieties show a twisted C2′‐endo sugar pucker (S‐type), with P = 173.3 and 192.5° for mol­ecules 1 and 2, respectively. The crystal structure is characterized by a three‐dimensional network that is stabilized by several inter­molecular hydrogen bonds between the two conformers.  相似文献   

2.
In 4‐chloro‐7‐(2‐de­oxy‐β‐d ‐erythro‐pento­furanos­yl)‐7H‐pyr­rolo­[2,3‐d]­pyrimidine‐2,4‐diamine, C11H14ClN5O3, the conformation of the N‐glycosylic bond is between anti and high‐anti [χ = −102.5 (6)°]. The 2′‐deoxy­ribofuranosyl unit adopts the C3′‐endo‐C4′‐exo (3T4) sugar pucker (N‐type) with P = 19.6° and τm = 32.9° [terminology: Saenger (1989). Landolt‐Börnstein New Series, Vol. 1, Nucleic Acids, Subvol. a, edited by O. Madelung, pp. 1–21. Berlin: Springer‐Verlag]. The orientation of the exocyclic C4′—C5′ bond is +ap (trans) with a torsion angle γ = 171.5 (4)°. The compound forms a three‐dimensional network that is stabilized by four inter­molecular hydrogen bonds (N—H⋯O and O—H⋯N) and one intra­molecular hydrogen bond (N—H⋯Cl).  相似文献   

3.
The structure of the title compound, C23H35NO4, contains a unique penta­cyclic ring system wherein one cyclo­hexyl ring adopts a chair conformation, two cyclo­hexyl rings are in boat conformations, and a six‐membered heterocyclic ring and a cyclo­pentyl ring are in envelope conformations. The structures of the lycoctamones, α,β‐unsaturated aldehydes produced by acid‐catalyzed degradation of lactams of lycoctonine‐type alkaloids, previously deduced from the results of extensive chemical investigations have been proven to be correct by the determination of the crystal structure of this compound.  相似文献   

4.
The title compound, C14H16N4O4, adopts the anti conformation at the gly­cosylic bond [χ−117.1 (5)°]. The sugar pucker of the 2′‐deoxy­ribo­furan­osyl moiety is C2′‐endo–C3′‐exo, 2T3 (S‐type). The orientation of the exocyclic C4′—C5′ bond is +sc (gauche). The propynyl group is linear and coplanar with the nucleobase moiety. The structure of the compound is stabilized by several hydrogen bonds (N—H⋯O and O—H⋯O), leading to the formation of a multi‐layered network. The nucleobases, as well as the propynyl groups, are stacked. This stacking might cause the extraordinary stability of DNA duplexes containing this compound.  相似文献   

5.
Mol­ecules of the title compound, C16H22O4S, have twofold crystallographic symmetry and are stabilized by strong intra­molecular O—H⋯O hydrogen bonds and very weak inter­molecular C—H⋯O hydrogen bonds, forming layers normal to the c axis. The mol­ecular structure is compared with those of the Se‐ and CH2‐bridged analogues.  相似文献   

6.
In the title compound, 2‐(2‐deoxy‐2‐fluoro‐β‐d ‐arabino­fur­anosyl)‐1,2,4‐triazine‐3,5(2H,4H)‐dione, C8H10FN3O5, the torsion angle of the N‐gly­cosylic bond is anti [χ = −125.37 (13)°]. The furan­ose moiety adopts the N‐type sugar pucker (3T2), with P = 359.2° and τm = 31.4°. The conformation around the C4′—C5′ bond is antiperiplanar (trans), with a torsion angle γ of 177.00 (11)°. A network is formed via hydrogen bonds from the nucleobases to the sugar residues, as well as through hydrogen bonds between the sugar moieties.  相似文献   

7.
In the title compound, 4‐amino‐1‐(2‐de­oxy‐β‐d ‐erythro‐pentofuranos­yl)‐6‐methyl­sulfanyl‐1H‐pyrazolo[3,4‐d]pyrimidine, C11H16N5O3S, the conformation of the glycosidic bond is between anti and high anti. The 2′‐deoxy­ribofuranosyl moiety adopts the C3′‐exo–C4′‐endo conformation (3T4, S‐type sugar pucker), and the conformation at the exocyclic C—C bond is +sc (+gauche). The exocyclic 6‐amine group and the 2‐methyl­sulfanyl group lie on different sides of the heterocyclic ring system. The mol­ecules form a three‐dimensional hydrogen‐bonded network that is stabilized by O—H⋯N, N—H⋯O and C—H⋯O hydrogen bonds.  相似文献   

8.
Crystallization of the title compound, C8H8N4O2, results in the formation of one‐dimensional chains of imidazole (im) mol­ecules linked together by strong hydrogen bonds. The O⋯N(im) separation and O—H(⋯N) distance are 2.6906 (17) and 1.74 (2) Å, respectively, and the O—H⋯N angle is 173 (2)°. The one‐dimensional chains are weakly π stacked along the b axis, with centroid‐to‐centroid separations of 3.678 (2) Å between five‐ and six‐membered rings and 3.963 (2) Å between six‐membered rings. Each mol­ecule is arranged around an inversion center.  相似文献   

9.
The title compound, 3‐[4‐(di­methyl­amino)­phenyl]‐1‐(2‐hydroxy­phenyl)­prop‐2‐en‐1‐one, C17H17NO2, is a chalcone derivative substituted by 2′‐hydroxyl and 4′′‐di­methyl­amino groups. The crystal structure indicates that the aniline and hydroxy­phenyl groups are nearly coplanar, with a dihedral angle of 10.32 (16)° between their phenyl rings. The molecular planarity of this substituted chalcone is strongly affected by the 2′‐hydroxyl group.  相似文献   

10.
The title compound, C58H64S8, has been prepared by Pd‐catalysed direct C—H arylation of tetrathienonaphthalene (TTN) with 5‐hexyl‐2‐iodothiophene and recrystallized by slow evaporation from dichloromethane. The crystal structure shows a completely planar geometry of the TTN core, crystallizing in the monoclinic space group P21/c. The structure consists of slipped π‐stacks and the interfacial distance between the mean planes of the TTN cores is 3.456 (5) Å, which is slightly larger than that of the comparable derivative of tetrathienoanthracene (TTA) with 2‐hexylthiophene groups. The packing in the two structures is greatly influenced by both the aromatic core of the structure and the alkyl side chains.  相似文献   

11.
In the nearly planar title compound, C15H10IN3, the three pyridine rings exhibit transoid conformations about the interannular C—C bonds. Very weak C—H...N and C—H...I interactions link the molecules into ribbons. Significant π–π stacking between molecules from different ribbons completes a three‐dimensional framework of intermolecular interactions. Four different packing motifs are observed among the known structures of simple 4′‐substituted terpyridines.  相似文献   

12.
The title compound, C11H12F2N4O3, exhibits an anti glycosylic bond conformation, with a torsion angle χ = −117.8 (2)°. The sugar pucker is N‐type (C4′‐exo, between 3T4 and E4, with P = 45.3° and τm = 41.3°). The conformation around the exocyclic C—C bond is −ap (trans), with a torsion angle γ = −177.46 (15)°. The nucleobases are stacked head‐to‐head. The crystal structure is characterized by a three‐dimensional hydrogen‐bond network involving N—H⋯O, O—H⋯O and O—H⋯N hydrogen bonds.  相似文献   

13.
The title compound, C17H13N3, is a versatile precursor for polymeric ter­pyridine derivatives and their metal complexes. The mol­ecule has transoid and near‐coplanar pyridine rings. However, the vinyl group is forced out of the plane of the terpyridyl moiety by a close H?H contact.  相似文献   

14.
The title compound [systematic name: 5‐hydroxy‐2‐(3‐hydroxy‐4,5‐dimethoxy­phenyl)‐3,6,7‐trimethoxy‐4H‐chromen‐4‐one], C20H20O9, was isolated from the seeds of Cleom viscosa Linn. Two independent mol­ecules (A and B) are present in the asymmetric unit with almost similar conformations. The dihedral angles between the fused chromene ring system and the benzene ring bonded to it in mol­ecules A and B are 4.2 (1) and 12.7 (1)°, respectively. The hydroxy O atoms are involved in intra­molecular hydrogen bonding. The mol­ecules are linked by C—H⋯O and O—H⋯O inter­actions into chains of edge‐fused R33(22) rings. Aromatic π–π and weak C—H⋯π(arene) inter­actions are also observed.  相似文献   

15.
The conformational features of the title compound, C28H44S6, are compared with previously reported analogous macrocycles. The type of substituent affects considerably the conformation of the macrocycle. A 1H NMR titration of the title compound with AgBF4 indicated the formation of the 1:1 complex, which was not crystallized.  相似文献   

16.
The title compound, [Ru(C6H6NO2)2(C15H11N3)(H2O)]·CH3CN·H2O, is a transfer hydrogenation catalyst supported by nitro­gen‐donor ligands. This octa­hedral RuII complex features rare monodentate coordination of 3‐meth­oxy‐2‐pyridonate ligands and inter­ligand S(6)S(6) hydrogen bonding. Comparison of the title complex with a structural analog with unsubstituted 2‐pyridonate ligands reveals subtle differences in the orientation of the ligand planes.  相似文献   

17.
A series of 7‐fluorinated 7‐deazapurine 2′‐deoxyribonucleosides related to 2′‐deoxyadenosine, 2′‐deoxyxanthosine, and 2′‐deoxyisoguanosine as well as intermediates 4b – 7b, 8, 9b, 10b , and 17b were synthesized. The 7‐fluoro substituent was introduced in 2,6‐dichloro‐7‐deaza‐9H‐purine ( 11a ) with Selectfluor (Scheme 1). Apart from 2,6‐dichloro‐7‐fluoro‐7‐deaza‐9H‐purine ( 11b ), the 7‐chloro compound 11c was formed as by‐product. The mixture 11b / 11c was used for the glycosylation reaction; the separation of the 7‐fluoro from the 7‐chloro compound was performed on the level of the unprotected nucleosides. Other halogen substituents were introduced with N‐halogenosuccinimides ( 11a → 11c – 11e ). Nucleobase‐anion glycosylation afforded the nucleoside intermediates 13a – 13e (Scheme 2). The 7‐fluoro‐ and the 7‐chloro‐7‐deaza‐2′‐deoxyxanthosines, 5b and 5c , respectively, were obtained from the corresponding MeO compounds 17b and 17c , or 18 (Scheme 6). The 2′‐deoxyisoguanosine derivative 4b was prepared from 2‐chloro‐7‐fluoro‐7‐deaza‐2′‐deoxyadenosine 6b via a photochemically induced nucleophilic displacement reaction (Scheme 5). The pKa values of the halogenated nucleosides were determined (Table 3). 13C‐NMR Chemical‐shift dependencies of C(7), C(5), and C(8) were related to the electronegativity of the 7‐halogen substituents (Fig. 3). In aqueous solution, 7‐halogenated 2′‐deoxyribonucleosides show an approximately 70% S population (Fig. 2 and Table 1).  相似文献   

18.
The title compound, methyl (2aS,3R,5R,5aS,6S,6aS,8R,9aS,10aR,10bR,10cS)‐8‐(3‐furyl)‐2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c‐dodeca­hydro‐3‐hydroxy‐2a,5a,6a,7‐tetra­methyl‐5‐(3‐methylbut‐2‐enoyl­oxy)‐2H,3H‐cyclo­penta­[4′,5′]­furo­[2′,3′:6,5]benzo[cd]­isobenzo­furan‐6‐acetate, C32H42O8, was isolated from uncrushed green leaves of Azadirachta indica A. Juss (neem) and has been found to possess antifeedant activity against Spodptera litura. The conformations of the functional groups are similar to those of 3‐des­acetyl­salannin, which was isolated from neem kernels. The mol­ecules are linked into chains by intermolecular O—H?O hydrogen bonds.  相似文献   

19.
A series of novel 3′‐(alkyl(hydroxy)amino)‐2′‐fluoronucleoside analogs were prepared via conjugate addition of N‐methylhydroxylamine to various 2‐fluorobutenolides. The adducts 13a and 16 were obtained as single isomers under absolute control of stereochemistry. The crucial N‐demethylation of 23 – 25 was readily achieved by means of DDQ oxidation, followed by nitrone/oxime exchange reaction. By this procedure, a variety of alkyl groups could be efficiently introduced at the 3′‐N‐atom of the nucleoside analogs, some of which might display potentially interesting anti‐HIV properties.  相似文献   

20.
The synthesis of the 7‐halogenated derivatives 1b (7‐bromo) and 1c (7‐iodo) of 7‐deaza‐2′‐deoxyxanthosine ( 1a ) is described. A partial Br→I exchange was observed when the demethylation of 6‐methoxy precursor compound 4b was performed with Me3SiCl/NaI. This reaction is circumvented by the nucleophilic displacement of the MeO group under strong alkaline conditions. The halogenated 7‐deaza‐2′‐deoxyxanthosine derivatives 1b , c show a decreased S‐conformer population of the sugar moiety compared to the nonhalogenated 1a . They are expected to form stronger triplexes when they replace 1a in the 1 ?dA?dT base triplet.  相似文献   

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