Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 17:42:00 UTC |
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Updated at | 2021-06-29 23:50:41 UTC |
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NP-MRD ID | NP0025619 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Mammea A/AA methoxycyclo F |
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Provided By | JEOL Database |
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Description | Mammea A/AA methoxycyclo F is found in Calophyllum dispar. It was first documented in 2001 (Guilet, D., et al.). Based on a literature review very few articles have been published on (1S)-1alpha-Methoxy-2beta-(1-hydroxy-1-methylethyl)-4-(3-methylbutyryl)-5-hydroxy-6-phenyl-1,2-dihydro-3,9-dioxa-8H-benzo[e]indene-8-one. |
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Structure | [H]OC1=C2C(OC(=O)C([H])=C2C2=C([H])C([H])=C([H])C([H])=C2[H])=C2C(O[C@@]([H])([C@@]2([H])OC([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])=C1C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C26H28O7/c1-13(2)11-16(27)19-21(29)18-15(14-9-7-6-8-10-14)12-17(28)32-22(18)20-23(19)33-25(24(20)31-5)26(3,4)30/h6-10,12-13,24-25,29-30H,11H2,1-5H3/t24-,25-/m0/s1 |
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Synonyms | Value | Source |
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(1S)-1a-Methoxy-2b-(1-hydroxy-1-methylethyl)-4-(3-methylbutyryl)-5-hydroxy-6-phenyl-1,2-dihydro-3,9-dioxa-8H-benzo[e]indene-8-one | Generator | (1S)-1Α-methoxy-2β-(1-hydroxy-1-methylethyl)-4-(3-methylbutyryl)-5-hydroxy-6-phenyl-1,2-dihydro-3,9-dioxa-8H-benzo[e]indene-8-one | Generator |
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Chemical Formula | C26H28O7 |
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Average Mass | 452.5030 Da |
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Monoisotopic Mass | 452.18350 Da |
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IUPAC Name | (8S,9S)-5-hydroxy-8-(2-hydroxypropan-2-yl)-9-methoxy-6-(3-methylbutanoyl)-4-phenyl-2H,8H,9H-furo[2,3-h]chromen-2-one |
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Traditional Name | (8S,9S)-5-hydroxy-8-(2-hydroxypropan-2-yl)-9-methoxy-6-(3-methylbutanoyl)-4-phenyl-8H,9H-furo[2,3-h]chromen-2-one |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C2C(OC(=O)C([H])=C2C2=C([H])C([H])=C([H])C([H])=C2[H])=C2C(O[C@@]([H])([C@@]2([H])OC([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])=C1C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C26H28O7/c1-13(2)11-16(27)19-21(29)18-15(14-9-7-6-8-10-14)12-17(28)32-22(18)20-23(19)33-25(24(20)31-5)26(3,4)30/h6-10,12-13,24-25,29-30H,11H2,1-5H3/t24-,25-/m0/s1 |
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InChI Key | BKXVARUZTSGCEV-DQEYMECFSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 270 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 270 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, 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, 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 |
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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, 100 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 175 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 225 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 250 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, chcl3, 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 | Species Name | Source | Reference |
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Calophyllum dispar | JEOL database | - Guilet, D., et al, J. Nat. Prod. 64, 563 (2001)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Neoflavonoids |
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Sub Class | Prenylated neoflavonoids |
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Direct Parent | Prenylated neoflavonoids |
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Alternative Parents | |
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Substituents | - Prenylated neoflavonoid
- 4-phenylcoumarin
- Angular furanocoumarin
- Furanocoumarin
- Butyrophenone
- Coumarin
- Benzopyran
- 1-benzopyran
- Coumaran
- Aryl alkyl ketone
- Aryl ketone
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- Monocyclic benzene moiety
- Tertiary alcohol
- Vinylogous acid
- Heteroaromatic compound
- Lactone
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Dialkyl ether
- Ether
- Organic oxide
- Aldehyde
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Organic oxygen 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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