Record Information |
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Version | 2.0 |
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Created at | 2024-01-30 04:01:02 UTC |
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Updated at | 2024-09-03 04:19:16 UTC |
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NP-MRD ID | NP0332448 |
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Natural Product DOI | https://doi.org/10.57994/1691 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Dicitrinol |
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Description | (3R,4S)-8-hydroxy-7-{[(3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-2-benzopyran-7-yl]methyl}-3,4,5-trimethyl-4,6-dihydro-3H-2-benzopyran-6-one belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Dicitrinol was first documented in 2024 (PMID: 38286315). Based on a literature review very few articles have been published on (3R,4S)-8-hydroxy-7-{[(3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-2-benzopyran-7-yl]methyl}-3,4,5-trimethyl-4,6-dihydro-3H-2-benzopyran-6-one. |
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Structure | C[C@H]1OC=C2C(O)=C(CC3=C(O)C4=CO[C@H](C)[C@@H](C)C4=C(C)C3=O)C(=O)C(C)=C2[C@@H]1C InChI=1S/C25H28O6/c1-10-14(5)30-8-18-20(10)12(3)22(26)16(24(18)28)7-17-23(27)13(4)21-11(2)15(6)31-9-19(21)25(17)29/h8-11,14-15,28-29H,7H2,1-6H3/t10-,11-,14-,15-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C25H28O6 |
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Average Mass | 424.4930 Da |
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Monoisotopic Mass | 424.18859 Da |
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IUPAC Name | (3R,4S)-8-hydroxy-7-{[(3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-2-benzopyran-7-yl]methyl}-3,4,5-trimethyl-4,6-dihydro-3H-2-benzopyran-6-one |
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Traditional Name | (3R,4S)-8-hydroxy-7-{[(3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-3,4-dihydro-2-benzopyran-7-yl]methyl}-3,4,5-trimethyl-3,4-dihydro-2-benzopyran-6-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1OC=C2C(O)=C(CC3=C(O)C4=CO[C@H](C)[C@@H](C)C4=C(C)C3=O)C(=O)C(C)=C2[C@@H]1C |
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InChI Identifier | InChI=1S/C25H28O6/c1-10-14(5)30-8-18-20(10)12(3)22(26)16(24(18)28)7-17-23(27)13(4)21-11(2)15(6)31-9-19(21)25(17)29/h8-11,14-15,28-29H,7H2,1-6H3/t10-,11-,14-,15-/m1/s1 |
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InChI Key | PYSNXKMRHPSALF-YIKOMLBNSA-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 | 1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | 545103346@qq.com | Nanjing University of Chinese Medicine | Ying Zhang | 2024-05-02 | 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, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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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citrinum ZY-2 | | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | Not Available |
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Direct Parent | Benzopyrans |
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Alternative Parents | |
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Substituents | - Benzopyran
- Vinylogous acid
- Cyclic ketone
- Ketone
- Oxacycle
- Enol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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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