Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-06 23:39:50 UTC |
---|
Updated at | 2022-09-06 23:39:50 UTC |
---|
NP-MRD ID | NP0239965 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | {6-[(4,8-dihydroxynaphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3,5-dihydroxy-4-methoxybenzoate |
---|
Description | {6-[(4,8-Dihydroxynaphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3,5-dihydroxy-4-methoxybenzoate belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. {6-[(4,8-dihydroxynaphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3,5-dihydroxy-4-methoxybenzoate is found in Juglans mandshurica. {6-[(4,8-Dihydroxynaphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3,5-dihydroxy-4-methoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC1=C(O)C=C(C=C1O)C(=O)OCC1OC(OC2=C3C(O)=CC=CC3=C(O)C=C2)C(O)C(O)C1O InChI=1S/C24H24O12/c1-33-22-14(27)7-10(8-15(22)28)23(32)34-9-17-19(29)20(30)21(31)24(36-17)35-16-6-5-12(25)11-3-2-4-13(26)18(11)16/h2-8,17,19-21,24-31H,9H2,1H3 |
---|
Synonyms | Value | Source |
---|
{6-[(4,8-dihydroxynaphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3,5-dihydroxy-4-methoxybenzoic acid | Generator |
|
---|
Chemical Formula | C24H24O12 |
---|
Average Mass | 504.4440 Da |
---|
Monoisotopic Mass | 504.12678 Da |
---|
IUPAC Name | {6-[(4,8-dihydroxynaphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3,5-dihydroxy-4-methoxybenzoate |
---|
Traditional Name | {6-[(4,8-dihydroxynaphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3,5-dihydroxy-4-methoxybenzoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=C(O)C=C(C=C1O)C(=O)OCC1OC(OC2=C3C(O)=CC=CC3=C(O)C=C2)C(O)C(O)C1O |
---|
InChI Identifier | InChI=1S/C24H24O12/c1-33-22-14(27)7-10(8-15(22)28)23(32)34-9-17-19(29)20(30)21(31)24(36-17)35-16-6-5-12(25)11-3-2-4-13(26)18(11)16/h2-8,17,19-21,24-31H,9H2,1H3 |
---|
InChI Key | AWBNNWFOUAJTSZ-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Indoles and derivatives |
---|
Sub Class | Indoles |
---|
Direct Parent | 3-alkylindoles |
---|
Alternative Parents | |
---|
Substituents | - 3-alkylindole
- Aralkylamine
- Piperidine
- Benzenoid
- Pyrrole
- Tertiary alcohol
- Heteroaromatic compound
- 1,2-aminoalcohol
- Tertiary amine
- Tertiary aliphatic amine
- Azacycle
- Hydrocarbon derivative
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Amine
- 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 | |
---|