Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

De-acetyl-cinobufalactam monohydrate.

ABSTRACT: The title compound, C24H33NO4·H2O, the reaction product of de-acetyl-cinobufagin with ammonium acetate, consists of three cyclo-hexane rings (A, B and C), one five-membered ring (D), one six-membered lactone ring (E) and an epoxide ring (F). The stereochemistry of the ring junctures are A/B cis, B/C trans, C/D cis and D/F cis. Cyclo-hexane rings A, B and C have normal chair conformations. The five-membered ring D adopts an envelope conformation (with the C atom bearing the lactone ring as the flap) and the lactone ring E is planar. In the crystal, hy-droxy and water O-H⋯O and amine N-H⋯O hydrogen bonds involving carbonyl, hy-droxy and water O-atom acceptors link the mol-ecules into a three-dimensional network.

SUBMITTER: Tang HJ

PROVIDER: S-EPMC4051091 | biostudies-literature | 2014 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

De-acetyl-cinobufalactam monohydrate.

Tang Hong-Jin HJ Yuan Xiao-Feng XF Tian Hai-Yan HY Ruan Li-Jun LJ Jiang Ren-Wang RW

Acta crystallographica. Section E, Structure reports online 20140510 Pt 6

The title compound, C24H33NO4·H2O, the reaction product of de-acetyl-cinobufagin with ammonium acetate, consists of three cyclo-hexane rings (A, B and C), one five-membered ring (D), one six-membered lactone ring (E) and an epoxide ring (F). The stereochemistry of the ring junctures are A/B cis, B/C trans, C/D cis and D/F cis. Cyclo-hexane rings A, B and C have normal chair conformations. The five-membered ring D adopts an envelope conformation (with the C atom bearing the lactone ring as the fl ...[more]

PMID: 24940236

Similar Datasets

(Acetyl-acetone isonicotinoylhydrazonato-κO,N',O')dioxidovanadate(V) monohydrate.

Project description:The hydrazone anion in the title compound, [V(C(11)H(12)N(3)O(2))O(2)]·H(2)O, is zwitterionic as its pyridyl N atom is protonated; the O, N and O' atoms span the axial-equatorial-axial positions of the trigonal-bipyramidal coord-in-ation polyhedron of the metal atom. All non-H atoms lie on a crystallographic mirror plane apart from the oxide ligands, which are related by mirror symmetry. The pyridinium N atom acts as a hydrogen-bond donor to the solvent water mol-ecule, which is in turn a hydrogen-bond donor to the both oxide ligands. These hydrogen-bonding inter-actions give rise to a three-dimensional network motif.

| S-EPMC3007215 | biostudies-literature

3'-O-Acetyl-2'-de-oxy-uridine.

Project description:In the two independent but very similar mol-ecules of the title compound, C(11)H(14)N(2)O(6), both nucleobase fragments are nearly planar (both within 0.01 Å) while the furan-ose rings exhibit (2)E-endo envelope conformations. In the crystal, the two 3'-O-acetyl-2'-de-oxy-uridine mol-ecules form a pseudosymmetric dimer of two bases connected via two nearly identical resonance-assisted N-H⋯O hydrogen bonds. The resulting pair is further connected with neighboring pairs via two similar O-H⋯O bonds involving the only hydroxyl group of the 2'-de-oxy-furan-ose fragment and the remaining carbonyl oxygen of the nucleobase. These inter-actions result in the formation of an infinite 'double band' along the b axis that can be considered as a self-assembled analogue of a polynucleotide mol-ecule with non-canonical Watson-Crick base pairs. The infinite chains of 3'-O-acetyl-2'-de-oxy-uridine pairs are additionally held together by C-H⋯O inter-actions involving C atoms of the uracyl base and O atoms of carbonyl groups. Only weak C-H⋯O contacts exist between neighboring chains.

| S-EPMC3050423 | biostudies-literature

8-O-Acetyl-8-epi-9-de-oxygoniopypyrone.

Project description:The title compound (systematic name7-oxo-3-phenyl-2,6-dioxabicyclo-[3.3.1]nonan-4-yl acetate), C(15)H(16)O(5), is a styryllactone derivative which was isolated from Goniothalamus macrophyllus. The mol-ecule has two fused rings consisting of a tetra-hydro-2H-pyran and a lactone ring, with the benzene ring and the acetyl group attached to the tetra-hydro-2H-pyran ring. The tetra-hydro-2H-pyran ring is in a standard chair conformation, whereas the lactone ring is in an envelope conformation. In the crystal, mol-ecules are linked by weak C-H⋯O inter-actions into sheets parallel to the ac plane. Weak C-H⋯π inter-actions are also observed.

| S-EPMC3344029 | biostudies-literature

6-Oxobenz[de]isoquinolino[2,1-a]benzimidazolium chloride monohydrate.

Project description:The title compound, C(18)H(11)N(2)O(+)·Cl(-)·H(2)O, was prepared by the reaction of 1,8-naphthalic anhydride with o-phenyl-ene-diamine in DMF. The dihedral angle formed by the phenyl and naphthalic rings is 177.06°. The structure is stabilized by intra-molecular C-H⋯O hydrogen bonds. There are N-H⋯Cl, O-H⋯Cl, C-H⋯O and C-H⋯Cl hydrogen bonds in the structure.

| S-EPMC2914897 | biostudies-literature

Crystal structure of N-de-acetyl-lappa-coni-tine.

Project description:The title compound, C30H42N2O7 [systematic name: (1S,4S,5S,7S,8S,9S,10S,11S,13R,14S,16S,17R)-20-ethyl-4,8,9-trihy-droxy-1,14,16-tri-meth-oxy-aconitan-4-yl 2-amino-benzoate], isolated from roots of Aconitum sinomontanum Nakai, is a typical aconitane-type C19-diterpenoid alkaloid, which crystallizes with two independent mol-ecules in the asymmetric unit. The conformations of the two independent mol-ecules are closely similar. Each mol-ecule comprises four six-membered rings (A, B, D and E) including one six-membered N-containing heterocyclic ring (E), and two five-membered rings (C and F). Rings A, B and E adopt chair conformations, while ring D displays a boat conformation. Five-membered rings C and F exhibit envelope conformations. IntramolecularN-H⋯O hydrogen bonds between the amino group and carbonyl O atom help to stabilize molecular structure. In the crystal, O-H⋯O hydrogen bonds link the mol-ecules into zigzag chains propagating in [010].

| S-EPMC4571405 | biostudies-literature

Bis[2-acetyl-3-methyl-pyrazine (2-hydroxy-benzo-yl)hydrazonato]zinc(II) monohydrate.

Project description:In the title compound, [Zn(C(14)H(13)N(4)O(2))(2)]·H(2)O, the Zn(II) centre is six-coordinated by four N and two O donors of two 2-acetyl-3-methyl-pyrazine (2-hydroxy-benzo-yl)hydrazonate ligands, and forms a distorted octa-hedral structure.

| S-EPMC2961272 | biostudies-literature

1,2,3-Tri-O-acetyl-5-de-oxy-d-ribofuran-ose.

Project description:The title compound, C(11)H(16)O(7), was obtained from the breakage reaction of the glycosidic bond of 5'-de-oxy-2',3'-diacetyl-inosine. The ribofuran-ose ring has a C2-exo, C3-endo twist configuration. No alteration of the relative configuration compared with d-(-)-ribose is observed.

| S-EPMC3011534 | biostudies-literature

1-(2,3,4,6-Tetra-O-acetyl-β-d-gluco-pyranos-yl)-3-thio-ureidothio-urea monohydrate.

Project description:In the title compound, C(16)H(24)N(4)O(9)S(2)·H(2)O, the hexopyranosyl ring adopts a chair conformation ((4)C(1)), and the five substituents are in equatorial positions. In the crystal structure, extensive O-H⋯O, N-H⋯S and N-H⋯O hydrogen bonding leads to the formation of a three-dimensional network.

| S-EPMC2968307 | biostudies-literature

5-Acetyl-3-(5-phenyl-1H-pyrazol-3-yl)-1,3,4-thia-diazol-2(3H)-one monohydrate.

Project description:In the title hydrate, C13H10N4O2S·H2O, the dihedral angles between the central pyrazole ring and its pendant phenyl and thia-diazole rings are 9.93 (8) and 4.56 (7)°, respectively. In the crystal, the components are linked by N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds, generating [100] chains incorporating R 4 (4)(10) loops. A weak C-H⋯O inter-action helps to consolidate the packing.

| S-EPMC3648319 | biostudies-literature

1-[5-Acetyl-4-(4-bromo-phen-yl)-2,6-dimethyl-1,4-dihydro-pyridin-3-yl]ethanone monohydrate.

Project description:The 1,4-dihydro-pyridine ring in the title hydrate, C(17)H(18)BrNO(2)·H(2)O, has a flattened-boat conformation, and the benzene ring is occupies a position orthogonal to this [dihedral angle: 82.19 (16)°]. In the crystal packing, supra-molecular arrays mediated by N-H⋯O(water) and O(water)-H⋯O(carbon-yl) hydrogen bonding are formed in the bc plane. A highly disordered solvent mol-ecule is present within a mol-ecular cavity defined by the organic and water mol-ecules. Its contribution to the electron density was removed from the observed data in the final cycles of refinement and the formula, mol-ecular weight and density are given without taking into account the contribution of the solvent mol-ecule.

| S-EPMC2983612 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data