| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 07:59:08 UTC |
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| Updated at | 2022-09-08 07:59:08 UTC |
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| NP-MRD ID | NP0264455 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-(7,7,10b-trimethyl-8-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methyl}-1h,2h,3h,4ah,5h,8h,9h,10h,10ah-naphtho[2,1-b]pyran-3-yl)propan-2-ol |
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| Description | 2-(7,7,10B-trimethyl-8-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-1H,2H,3H,4aH,5H,7H,8H,9H,10H,10aH,10bH-naphtho[2,1-b]pyran-3-yl)propan-2-ol belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 2-(7,7,10b-trimethyl-8-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methyl}-1h,2h,3h,4ah,5h,8h,9h,10h,10ah-naphtho[2,1-b]pyran-3-yl)propan-2-ol is found in Aspergillus purpureus. 2-(7,7,10B-trimethyl-8-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-1H,2H,3H,4aH,5H,7H,8H,9H,10H,10aH,10bH-naphtho[2,1-b]pyran-3-yl)propan-2-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC(C)(O)C1CCC2(C)C(CC=C3C2CCC(CC2=C(NC4=CC=CC=C24)C(C)(C)C=C)C3(C)C)O1 InChI=1S/C33H47NO2/c1-9-30(2,3)29-23(22-12-10-11-13-26(22)34-29)20-21-14-15-25-24(31(21,4)5)16-17-28-33(25,8)19-18-27(36-28)32(6,7)35/h9-13,16,21,25,27-28,34-35H,1,14-15,17-20H2,2-8H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C33H47NO2 |
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| Average Mass | 489.7440 Da |
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| Monoisotopic Mass | 489.36068 Da |
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| IUPAC Name | 2-(7,7,10b-trimethyl-8-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-1H,2H,3H,4aH,5H,7H,8H,9H,10H,10aH,10bH-naphtho[2,1-b]pyran-3-yl)propan-2-ol |
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| Traditional Name | 2-(7,7,10b-trimethyl-8-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-1H,2H,3H,4aH,5H,8H,9H,10H,10aH-naphtho[2,1-b]pyran-3-yl)propan-2-ol |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)(O)C1CCC2(C)C(CC=C3C2CCC(CC2=C(NC4=CC=CC=C24)C(C)(C)C=C)C3(C)C)O1 |
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| InChI Identifier | InChI=1S/C33H47NO2/c1-9-30(2,3)29-23(22-12-10-11-13-26(22)34-29)20-21-14-15-25-24(31(21,4)5)16-17-28-33(25,8)19-18-27(36-28)32(6,7)35/h9-13,16,21,25,27-28,34-35H,1,14-15,17-20H2,2-8H3 |
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| InChI Key | JVKLVZYMLNTAKF-UHFFFAOYSA-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 naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Naphthopyrans |
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| Sub Class | Not Available |
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| Direct Parent | Naphthopyrans |
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| Alternative Parents | |
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| Substituents | - Naphthopyran
- Naphthalene
- 3-alkylindole
- Indole
- Indole or derivatives
- Oxane
- Pyran
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Tertiary alcohol
- Dialkyl ether
- Oxacycle
- Ether
- Azacycle
- Alcohol
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic 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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