Browse
Submit Data
Databases
API
Help

Dataset Information

4 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3β-Acet-oxy-12α-chloro-d-friedooleanan-28,14β-olide.

ABSTRACT: The title compound, C(32)H(49)ClO(4), was obtained along with nitrile and lactam products in the POCl(3)-catalysed Beckmann rearrangement from 3β-acet-oxy-12-hydroxyiminoolean-28-olic acid methyl ester. The mechanism of the transformation leading to the title compound remains unclear and requires further investigation. Rings A, B and E are in chair conformations, ring C has a twisted-boat conformation, ring D a conformation halfway between boat and twisted-boat and rings D and E are cis-fused. In the crystal, mol-ecules are connected by weak inter-molecular C-H⋯O hydrogen bonds into layers extending parallel to the bc plane.

SUBMITTER: Froelich A

PROVIDER: S-EPMC3051923 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Absolute configuration of 3?-acet-oxy-olean-11,12-aziridin-28,13-?-olide.

Project description:The title compound, C(32)H(49)NO(4), has been isolated from the dichloro-methane extract of the stem bark of Garcinia atroviridis Griff. ex T. Anders. Rings A and B, B and C, and C and D are trans-fused, whereas rings D and E are cis-fused. Rings A, B, C and E have slightly distorted chair conformations, while ring D is most heavily distorted towards a half-chair conformation owing to the strain induced by the lactonization. The ester group attached to ring A is in an equatorial position.

| S-EPMC3089217 | biostudies-literature

(20R,24R,25S)-3α,7α,12α,27-Tetra-acet-oxy-24,26-ep-oxy-5β-cholestane.

Project description:In the title anhydro-scymnol tetra-acetate, C(35)H(54)O(9), the fused chair conformation of the cyclo-hexane A/B ring junction is cis with a 5β-H configuration. The compound has a trimethyl-ene oxide ring at position 24,26 and four acetate groups at the 3α,7α,12α,27 positions.

| S-EPMC2977710 | biostudies-literature

3?-Acet-oxy-8?,10?-dihy-droxy-6?-meth-oxy-eremophil-7(11)-en-8,12-olide.

Project description:The title compound, C(18)H(26)O(7), is an eremophilenolide which has been isolated from the plant Ligularia duciformis for the first time. The present study confirms the atomic connectivity assigned on the basis of (1)H and (13)C NMR spectroscopy. The mol-ecule contains three fused rings, two six-membered rings in chair confomations and a five-membered ring in a flattened envelope conformation. Two hy-droxy groups are involved in formation of intra- and inter-molecular O-H?O hydrogen bonds. The latter ones link mol-ecules into chains propagating in [010].

| S-EPMC3007320 | biostudies-literature

2-(4-Chloro-phen-oxy)-N'-[2-(4-chloro-phen-oxy)acet-yl]acetohydrazide monohydrate.

Project description:In the title compound, C(16)H(14)Cl(2)N(2)O(4)·H(2)O, the hydrazine and water mol-ecules are both located on twofold axes. The C-N-N-C torsion angle is -72.66?(1)° and the dihedral angle between the two benzene rings is 67.33?(1)°. In the crystal, mol-ecules are linked into a layer structure by a combination of O-H?O, N-H?O and C-H?O hydrogen bonds. Adjacent layers are linked into a three-dimensional network by Cl?Cl inter-actions [3.400?(2)?Å]. C-H?? inter-actions are also observed.

| S-EPMC3009049 | biostudies-literature

3β-Acet-oxy-19-hy-droxy-Δ(5)-pregnen-20-one.

Project description:In the title compound, C(23)H(34)O(4), the C/D and D/E rings are trans fused and the A/B ring possesses an anti fusion. The two cyclo-hexane rings adopt a chair conformation while the cyclo-hexene ring exhibits a half-chair conformation. The cyclo-pentane ring displays an envelope conformation with the C atom bearing the methyl group as the flap. In the crystal, the mol-ecules are linked by O-H⋯O hydrogen bonds, forming chains along the b axis.

| S-EPMC3569832 | biostudies-literature

N,N'-Bis(3β-acet-oxy-5α-cholest-6-yl-idene)hydrazine.

Project description:The asymmetric unit of the title compound, C(58)H(96)N(2)O(4), contains two crystallographically independent mol-ecules. All cyclohexane rings are in chair conformations, while the furan ring is in an envelope conformation in one mol-ecule and a twist conformation in the other. Two acetaldehyde and one isobutane groups are disordered over two orientations with refined site occupancies of 0.940 (4):0.060 (4) and 0.791 (7):0.209 (7), respectively. In the crystal, mol-ecules are stacked along the a axis through van der Waals inter-actions.

| S-EPMC3051532 | biostudies-literature

2-(2,4-Di-chloro-phen-oxy)-<i>N</i>'-[2-(2,4-di-chloro-phen-oxy)acet-yl]acetohydrazide.

Project description:The complete mol-ecule of the title compound, C16H12Cl4N2O4, is generated by a crystallographic centre of symmetry. In the crystal, N-H⋯O hydrogen bonds link the mol-ecules into [010] chains featuring R 2 2(10) loops. The chains are cross-linked by short Cl⋯N contacts [3.224 (2) Å].

| S-EPMC9462327 | biostudies-literature

6β-Chloro-5α-hydr-oxy-20-oxopregnan-3β-yl acetate.

Project description:The title steroid, C(23)H(35)ClO(4), is a pregnane derivative prepared by ring opening of the corresponding 5α,6α-ep-oxy steroid with BiCl(3). There are two symmetry-independent mol-ecules in the asymmetric unit that show no significant differences concerning bond lengths and angles. The conformation of the six-membered rings in both mol-ecules is close to a chair form, while the five-membered ring adopts an envelope conformation. All rings in both mol-ecules are trans-fused. The mol-ecules are held together by an extensive O-H⋯O hydrogen-bonding network.

| S-EPMC2962054 | biostudies-literature

(+)-Methyl 3β-acet-oxy-13-carb-oxy-19-hy-droxy-11-oxo-C-norolean-18-en-30-oate γ-lactone.

Project description:The title compound, C(33)H(46)O(7), is an unusual oxydation product of the therapeutic agent glycyrrhetinic acid that has, in comparison to the latter, a distinctly altered triterpene structure with one five- and four six-membered carbocycles complemented by a γ-lactone ring with a spiro-junction and a ring double bond. The junction between the five-membered ring C, a cyclo-penta-none ring, and the six-membered ring D, previously in question, was found to be cis, confirming earlier structure assignments based solely on chemical transformations. In the solid state, the compound exhibits five intra- and four inter-molecular C-H⋯O inter-actions with H⋯O distances less than or equal to 2.70 Å and C-H⋯O greater than 100°.

| S-EPMC2983216 | biostudies-literature

4,10,16,22-Tetra-kis(2-chloro-acet-oxy)-6,12,18,24-tetra-meth-oxy-2,8,14,20-tetra-pentyl-resorcin[4]arene.

Project description:The title compound, C(60)H(76)Cl(4)O(12), has a macrocyclic structure and both the upper and lower rim have disordered atoms. There are no hydrogen bonds or π-π stacking inter-actions in the crystal.

| S-EPMC3247323 | 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