![COMNOSTIN-A;5-[(5-CARBOXY-2-HYDROXY)-BENZYL]-11-HYDROXY-METHYL-2,5,6,8A,11-PENTA-METHYL-DODECA-HYDRO-CYCLO-PENTA-(A)-NAPHTHALENE](/api/spectrum/Ig859Smad1n/structure.png?h=300&w=458 "COMNOSTIN-A;5-[(5-CARBOXY-2-HYDROXY)-BENZYL]-11-HYDROXY-METHYL-2,5,6,8A,11-PENTA-METHYL-DODECA-HYDRO-CYCLO-PENTA-(A)-NAPHTHALENE")
| SpectraBase Compound ID | 6qO0CSvzbYZ |
|---|---|
| InChI | InChI=1S/C27H40O4/c1-17-8-12-25(3)21(10-13-27(5)22(25)9-11-24(27,2)16-28)26(17,4)15-19-14-18(23(30)31)6-7-20(19)29/h6-7,14,17,21-22,28-29H,8-13,15-16H2,1-5H3,(H,30,31)/t17-,21?,22?,24+,25+,26-,27-/m1/s1 |
| InChIKey | GADPAHOVYVZUKK-YIZMITPNSA-N |
| Mol Weight | 428.6 g/mol |
| Molecular Formula | C27H40O4 |
| Exact Mass | 428.29266 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Ig859Smad1n |
|---|---|
| Name | COMNOSTIN-A;5-[(5-CARBOXY-2-HYDROXY)-BENZYL]-11-HYDROXY-METHYL-2,5,6,8A,11-PENTA-METHYL-DODECA-HYDRO-CYCLO-PENTA-(A)-NAPHTHALENE |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C27H40O4 |
| InChI | InChI=1S/C27H40O4/c1-17-8-12-25(3)21(10-13-27(5)22(25)9-11-24(27,2)16-28)26(17,4)15-19-14-18(23(30)31)6-7-20(19)29/h6-7,14,17,21-22,28-29H,8-13,15-16H2,1-5H3,(H,30,31)/t17-,21?,22?,24+,25+,26-,27-/m1/s1 |
| InChIKey | GADPAHOVYVZUKK-YIZMITPNSA-N |
| Literature Reference Author | B.JAKI,J.ORJALA,J.HEILMANN,A.LINDEN,B.VOGLER,O.STICHER |
| Literature Reference Citation | J.NAT.PROD.,63,339(2000) |
| Literature Reference DOI | 10.1021/np9903090 |
| Molecular Weight | 428.612 g/mol |
| Solvent | ACETONE-D6 |
| Source File Reference | UWRU1807 |