Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:05:37 UTC |
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Updated at | 2022-09-09 22:05:38 UTC |
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NP-MRD ID | NP0291119 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s)-1-[(3s,4ar,6s,6as,10as,10br)-6-(acetyloxy)-3,4a,7,7,10a-pentamethyl-octahydro-1h-naphtho[2,1-b]pyran-3-yl]-2-[(2z)-3-methyl-5-oxofuran-2-ylidene]ethyl acetate |
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Description | (1S)-1-[(3S,4aR,6S,6aS,10aS,10bR)-6-(acetyloxy)-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran-3-yl]-2-[(2Z)-3-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]ethyl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s)-1-[(3s,4ar,6s,6as,10as,10br)-6-(acetyloxy)-3,4a,7,7,10a-pentamethyl-octahydro-1h-naphtho[2,1-b]pyran-3-yl]-2-[(2z)-3-methyl-5-oxofuran-2-ylidene]ethyl acetate is found in Salvia yosgadensis. Based on a literature review very few articles have been published on (1S)-1-[(3S,4aR,6S,6aS,10aS,10bR)-6-(acetyloxy)-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran-3-yl]-2-[(2Z)-3-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]ethyl acetate. |
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Structure | CC(=O)O[C@@H](\C=C1/OC(=O)C=C1C)[C@]1(C)CC[C@H]2[C@@](C)(C[C@H](OC(C)=O)[C@H]3C(C)(C)CCC[C@]23C)O1 InChI=1S/C29H42O7/c1-17-14-24(32)35-20(17)15-23(34-19(3)31)28(7)13-10-22-27(6)12-9-11-26(4,5)25(27)21(33-18(2)30)16-29(22,8)36-28/h14-15,21-23,25H,9-13,16H2,1-8H3/b20-15-/t21-,22+,23-,25-,27+,28-,29+/m0/s1 |
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Synonyms | Value | Source |
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(1S)-1-[(3S,4AR,6S,6as,10as,10BR)-6-(acetyloxy)-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran-3-yl]-2-[(2Z)-3-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]ethyl acetic acid | Generator |
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Chemical Formula | C29H42O7 |
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Average Mass | 502.6480 Da |
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Monoisotopic Mass | 502.29305 Da |
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IUPAC Name | (1S)-1-[(3S,4aR,6S,6aS,10aS,10bR)-6-(acetyloxy)-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran-3-yl]-2-[(2Z)-3-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]ethyl acetate |
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Traditional Name | (1S)-1-[(3S,4aR,6S,6aS,10aS,10bR)-6-(acetyloxy)-3,4a,7,7,10a-pentamethyl-octahydro-1H-naphtho[2,1-b]pyran-3-yl]-2-[(2Z)-3-methyl-5-oxofuran-2-ylidene]ethyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@@H](\C=C1/OC(=O)C=C1C)[C@]1(C)CC[C@H]2[C@@](C)(C[C@H](OC(C)=O)[C@H]3C(C)(C)CCC[C@]23C)O1 |
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InChI Identifier | InChI=1S/C29H42O7/c1-17-14-24(32)35-20(17)15-23(34-19(3)31)28(7)13-10-22-27(6)12-9-11-26(4,5)25(27)21(33-18(2)30)16-29(22,8)36-28/h14-15,21-23,25H,9-13,16H2,1-8H3/b20-15-/t21-,22+,23-,25-,27+,28-,29+/m0/s1 |
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InChI Key | CHXCFEHQTZXROO-RSRONXCXSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Naphthopyran
- Naphthalene
- Tricarboxylic acid or derivatives
- 2-furanone
- Oxane
- Pyran
- Dihydrofuran
- Enol ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Lactone
- Carboxylic acid ester
- Ether
- Dialkyl ether
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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