Record Information |
---|
Version | 1.0 |
---|
Created at | 2021-01-05 22:46:15 UTC |
---|
Updated at | 2021-07-15 17:14:21 UTC |
---|
NP-MRD ID | NP0013392 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (+)-(1R,3R,3′R)-1,4-dimethoxy-3-(3′-hydroxy-3′-methyl-1′-tetralone)-1(3H)-isobenzofuran |
---|
Provided By | NPAtlas |
---|
Description | (+)-(1R,3R,3′R)-1,4-dimethoxy-3-(3′-hydroxy-3′-methyl-1′-tetralone)-1(3H)-isobenzofuran is found in Streptomyces sp. W007. It was first documented in 2015 (PMID: 25315432). Based on a literature review very few articles have been published on (3R)-7-[(1R,3R)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3-hydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-1-one. |
---|
Structure | [H]O[C@@]1(C([H])([H])[H])C([H])([H])C(=O)C2=C([H])C(=C([H])C([H])=C2C1([H])[H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[H])C2=C1C(OC([H])([H])[H])=C([H])C([H])=C2[H] InChI=1S/C21H22O5/c1-21(23)10-13-8-7-12(9-15(13)16(22)11-21)19-18-14(20(25-3)26-19)5-4-6-17(18)24-2/h4-9,19-20,23H,10-11H2,1-3H3/t19-,20-,21-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C21H22O5 |
---|
Average Mass | 354.4020 Da |
---|
Monoisotopic Mass | 354.14672 Da |
---|
IUPAC Name | (3R)-7-[(1R,3R)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3-hydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-1-one |
---|
Traditional Name | (3R)-7-[(1R,3R)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3-hydroxy-3-methyl-2,4-dihydronaphthalen-1-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | CO[C@@H]1O[C@@H](C2=C(OC)C=CC=C12)C1=CC2=C(C[C@@](C)(O)CC2=O)C=C1 |
---|
InChI Identifier | InChI=1S/C21H22O5/c1-21(23)10-13-8-7-12(9-15(13)16(22)11-21)19-18-14(20(25-3)26-19)5-4-6-17(18)24-2/h4-9,19-20,23H,10-11H2,1-3H3/t19-,20-,21-/m1/s1 |
---|
InChI Key | XDJZKGNJUWDOAH-NJDAHSKKSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
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 |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Classification | Not classified |
---|
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 | |
---|