Record Information |
---|
Version | 1.0 |
---|
Created at | 2021-01-06 02:37:46 UTC |
---|
Updated at | 2021-07-15 17:27:02 UTC |
---|
NP-MRD ID | NP0018003 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Daldinolide A |
---|
Provided By | NPAtlas |
---|
Description | Daldinolide A is found in Daldinia concentrica. It was first documented in 2018 (PMID: 29715021). Based on a literature review very few articles have been published on 3-(2,3-dimethoxy-5-methylphenyl)-3,5-dihydroxy-7-methoxy-1,3-dihydro-2-benzofuran-1-one (PMID: 34340252) (PMID: 34337505) (PMID: 34369645) (PMID: 34364329). |
---|
Structure | [H]OC1=C([H])C(OC([H])([H])[H])=C2C(=O)O[C@@](O[H])(C2=C1[H])C1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C(=C1[H])C([H])([H])[H] InChI=1S/C18H18O7/c1-9-5-12(16(24-4)14(6-9)23-3)18(21)11-7-10(19)8-13(22-2)15(11)17(20)25-18/h5-8,19,21H,1-4H3/t18-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C18H18O7 |
---|
Average Mass | 346.3350 Da |
---|
Monoisotopic Mass | 346.10525 Da |
---|
IUPAC Name | (3S)-3-(2,3-dimethoxy-5-methylphenyl)-3,5-dihydroxy-7-methoxy-1,3-dihydro-2-benzofuran-1-one |
---|
Traditional Name | (3S)-3-(2,3-dimethoxy-5-methylphenyl)-3,5-dihydroxy-7-methoxy-2-benzofuran-1-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=C2C(=O)OC(O)(C2=CC(O)=C1)C1=CC(C)=CC(OC)=C1OC |
---|
InChI Identifier | InChI=1S/C18H18O7/c1-9-5-12(16(24-4)14(6-9)23-3)18(21)11-7-10(19)8-13(22-2)15(11)17(20)25-18/h5-8,19,21H,1-4H3 |
---|
InChI Key | RMNOGZNNJGVWOO-UHFFFAOYSA-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 | |
---|
General References | - Kamauchi H, Shiraishi Y, Kojima A, Kawazoe N, Kinoshita K, Koyama K: Isoindolinones, Phthalides, and a Naphthoquinone from the Fruiting Body of Daldinia concentrica. J Nat Prod. 2018 May 25;81(5):1290-1294. doi: 10.1021/acs.jnatprod.7b00976. Epub 2018 May 1. [PubMed:29715021 ]
- Liu W, Xue F, Poon MC, Chen L, Jin Z, Zhang L, Yang R: Current status of haemophilia inhibitor management in mainland China: a haemophilia treatment centres survey on treatment preferences and real-world clinical practices. Br J Haematol. 2021 Aug 2. doi: 10.1111/bjh.17677. [PubMed:34340252 ]
- Moller T, Engedal MS, Plum LM, Aasvang EK: Reduced Need for Urinary Bladder Catheterization in the Postanesthesia Care Unit After Implementation of an Evidence-based Protocol: A Prospective Cohort Comparison Study. Eur Urol Open Sci. 2021 Feb 16;26:27-34. doi: 10.1016/j.euros.2021.01.013. eCollection 2021 Apr. [PubMed:34337505 ]
- Ji K, Alharbi KN, Solana-Madruga E, Moyo GT, Ritter C, Attfield JP: Double double to double perovskite transformations in ternary manganese oxides. Angew Chem Int Ed Engl. 2021 Aug 9. doi: 10.1002/anie.202108586. [PubMed:34369645 ]
- Patanen M, Abid AR, Pratt ST, Kivimaki A, Trofimov AB, Skitnevskaya AD, Grigoricheva EK, Gromov EV, Powis I, Holland DMP: Valence shell photoelectron angular distributions and vibrationally resolved spectra of imidazole: A combined experimental-theoretical study. J Chem Phys. 2021 Aug 7;155(5):054304. doi: 10.1063/5.0058983. [PubMed:34364329 ]
|
---|