Record Information |
---|
Version | 2.0 |
---|
Created at | 2024-02-15 20:03:56 UTC |
---|
Updated at | 2024-09-03 04:19:27 UTC |
---|
NP-MRD ID | NP0332509 |
---|
Natural Product DOI | https://doi.org/10.57994/1762 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 2,3-Epoxyrubescin H |
---|
Description | 2,3-Epoxyrubescin H belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Based on a literature review very few articles have been published on 2,3-Epoxyrubescin H. |
---|
Structure | C[C@@]12C3C4=C5[C@](C)(CO4)[C@H]4O[C@H]4C(=O)[C@]5(C)[C@@]11O[C@H]1C[C@@]1(C)[C@@H](C[C@@H](O)C231)C1=COC=C1 InChI=1S/C26H28O6/c1-21-10-30-15-17(21)23(3,19(28)16-20(21)31-16)26-14(32-26)8-22(2)12(11-5-6-29-9-11)7-13(27)25(22)18(15)24(25,26)4/h5-6,9,12-14,16,18,20,27H,7-8,10H2,1-4H3/t12-,13+,14-,16-,18?,20-,21-,22-,23+,24-,25?,26+/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C26H28O6 |
---|
Average Mass | 436.5040 Da |
---|
Monoisotopic Mass | 436.18859 Da |
---|
IUPAC Name | (1S,2S,4S,6S,7R,9R,11S,16R,17R,19R)-7-(furan-3-yl)-9-hydroxy-1,6,11,16-tetramethyl-3,14,18-trioxaoctacyclo[11.7.1.0^{2,4}.0^{2,11}.0^{6,10}.0^{10,12}.0^{16,21}.0^{17,19}]henicos-13(21)-en-20-one |
---|
Traditional Name | (1S,2S,4S,6S,7R,9R,11S,16R,17R,19R)-7-(furan-3-yl)-9-hydroxy-1,6,11,16-tetramethyl-3,14,18-trioxaoctacyclo[11.7.1.0^{2,4}.0^{2,11}.0^{6,10}.0^{10,12}.0^{16,21}.0^{17,19}]henicos-13(21)-en-20-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@@]12C3C4=C5[C@](C)(CO4)[C@H]4O[C@H]4C(=O)[C@]5(C)[C@@]11O[C@H]1C[C@@]1(C)[C@@H](C[C@@H](O)C231)C1=COC=C1 |
---|
InChI Identifier | InChI=1S/C26H28O6/c1-21-10-30-15-17(21)23(3,19(28)16-20(21)31-16)26-14(32-26)8-22(2)12(11-5-6-29-9-11)7-13(27)25(22)18(15)24(25,26)4/h5-6,9,12-14,16,18,20,27H,7-8,10H2,1-4H3/t12-,13+,14-,16-,18?,20-,21-,22-,23+,24-,25?,26+/m0/s1 |
---|
InChI Key | CAVCUONDZKLHSL-MOVHEPJRSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
COSY NMR | [Proton, Proton] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2024-02-15 | View Spectrum | 1D NMR | Carbon13 NMR Spectrum (1D, 151 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2024-02-15 | View Spectrum | HMQC NMR | [Proton, Carbon13] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2024-02-15 | View Spectrum | 1D NMR | Proton NMR Spectrum (1D, 600 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2024-02-15 | View Spectrum | HMBC NMR | [Proton, Carbon13] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2024-02-15 | View Spectrum | NOESY NMR | [Proton, Proton] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | kngoto@p.kanazawa-u.ac.jp | Not Available | Not Available | 2024-02-15 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Description | This compound belongs to the class of organic compounds known as vitamin d and derivatives. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Vitamin D and derivatives |
---|
Direct Parent | Vitamin D and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Triterpenoid
- Naphthofuran
- Oxepane
- Monosaccharide
- Heteroaromatic compound
- Furan
- Dihydrofuran
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic 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 | |
---|