| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2021-06-19 17:57:27 UTC |
|---|
| Updated at | 2021-06-29 23:51:14 UTC |
|---|
| NP-MRD ID | NP0025977 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | Tubipolide G |
|---|
| Provided By | JEOL Database |
|---|
| Description | Tubipolide G is found in Tubipora musica. Tubipolide G was first documented in 2001 (Duh, C.-Y., et al.). Based on a literature review very few articles have been published on Tubipolide G. |
|---|
| Structure | [H]C1=C([H])[C@]2(C([H])=C3OC(=O)C(=C3C([H])([H])[C@@]2([H])C(=C1[H])C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] InChI=1S/C17H18O4/c1-10-13-7-14-12(9-20-11(2)18)5-4-6-17(14,3)8-15(13)21-16(10)19/h4-6,8,14H,7,9H2,1-3H3/t14-,17-/m0/s1 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C17H18O4 |
|---|
| Average Mass | 286.3270 Da |
|---|
| Monoisotopic Mass | 286.12051 Da |
|---|
| IUPAC Name | [(4aR,8aR)-3,8a-dimethyl-2-oxo-2H,4H,4aH,8aH-naphtho[2,3-b]furan-5-yl]methyl acetate |
|---|
| Traditional Name | [(4aR,8aR)-3,8a-dimethyl-2-oxo-4H,4aH-naphtho[2,3-b]furan-5-yl]methyl acetate |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | [H]C1=C([H])[C@]2(C([H])=C3OC(=O)C(=C3C([H])([H])[C@@]2([H])C(=C1[H])C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] |
|---|
| InChI Identifier | InChI=1S/C17H18O4/c1-10-13-7-14-12(9-20-11(2)18)5-4-6-17(14,3)8-15(13)21-16(10)19/h4-6,8,14H,7,9H2,1-3H3/t14-,17-/m0/s1 |
|---|
| InChI Key | MLJSUGCNCCUCNK-YOEHRIQHSA-N |
|---|
| Experimental Spectra |
|---|
|
| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Predicted Spectra |
|---|
|
| Not Available | | Chemical Shift Submissions |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | | Species Name | Source | Reference |
|---|
| Tubipora musica | JEOL database | - Duh, C.-Y., et al, J. Nat. Prod. 64, 1430 (2001)
|
|
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Naphthofurans |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Naphthofurans |
|---|
| Alternative Parents | |
|---|
| Substituents | - Naphthofuran
- 2-furanone
- Dicarboxylic acid or derivatives
- Dihydrofuran
- Enol ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Oxacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Aliphatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aliphatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|