Herkinorin

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Systematic / IUPAC Name: Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-benzoyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

ID: Reference8350

Other Names: 2H-Naphtho[2,1-c]pyran-7-carboxylic acid, 9-(benzoyloxy)-2-(3-furanyl)dodecahydro-6a,10b-dimethyl-4,10-dioxo-, methyl ester, (2S,4aR,6aR,7R,9S,10aS,10bR)-;
(3S,4aR,4bS,6S,8R,8aR,10aR)-6-Benzoyloxy-3-furan-3-yl-4a,8a-dimethyl-1,5-dioxo-dodecahydro-2-oxa-phenanthrene-8-carboxylic acid methyl ester;
(2S,4aR,6aR,7R,9S,10aS,10bR)-9-(Benzoyloxy)-2-(3-furanyl)dodecahydro-6a,10b-dimethyl-4,10-dioxo-2H-naphtho[2,1-c]pyran-7-carboxylic acid, methyl ester

Formula: C28H30O8

Class: Drugs of Abuse/Illegal Drugs Sports Doping Drugs

Spectral Data

Herkinorin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Q Exactive Plus Orbitrap
No. of Spectral Trees 2
No. of Spectra 194
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 11/20/2018 6:36:44 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C28H30O8/c1-27-11-9-18-26(32)36-21(17-10-12-34-15-17)14-28(18,2)23(27)22(29)20(13-19(27)25(31)33-3)35-24(30)16-7-5-4-6-8-16/h4-8,10,12,15,18-21,23H,9,11,13-14H2,1-3H3/t18-,19-,20-,21-,23-,27-,28-/m0/s1
InChI Key PYDQMXRFUVDCHC-XAGHGKQISA-N
Canonical SMILES CC12CCC3C(=O)OC(CC3(C1C(=O)C(CC2C(=O)OC)OC(=O)C4=CC=CC=C4)C)C5=COC=C5
CAS 862073776
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Other Names 2H-Naphtho[2,1-c]pyran-7-carboxylic acid, 9-(benzoyloxy)-2-(3-furanyl)dodecahydro-6a,10b-dimethyl-4,10-dioxo-, methyl ester, (2S,4aR,6aR,7R,9S,10aS,10bR)-;
(3S,4aR,4bS,6S,8R,8aR,10aR)-6-Benzoyloxy-3-furan-3-yl-4a,8a-dimethyl-1,5-dioxo-dodecahydro-2-oxa-phenanthrene-8-carboxylic acid methyl ester;
(2S,4aR,6aR,7R,9S,10aS,10bR)-9-(Benzoyloxy)-2-(3-furanyl)dodecahydro-6a,10b-dimethyl-4,10-dioxo-2H-naphtho[2,1-c]pyran-7-carboxylic acid, methyl ester

In Other Databases

ChEMBL CHEMBL363324
PubChem 11431898
Wikipedia Herkinorin
ChemSpider 9606773