Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-10 00:31:24 UTC |
---|
Updated at | 2022-09-10 00:31:25 UTC |
---|
NP-MRD ID | NP0292815 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 2-{2-[2-(3-methoxy-n-methylbut-2-enamido)-3-(4-methoxyphenyl)-n-methylpropanamido]-n,3-dimethylbutanamido}-3-(4-methoxyphenyl)-n-[1-(1,3-thiazol-2-yl)ethyl]propanimidic acid |
---|
Description | 2-{2-[2-(3-Methoxy-N-methylbut-2-enamido)-3-(4-methoxyphenyl)-N-methylpropanamido]-N,3-dimethylbutanamido}-3-(4-methoxyphenyl)-N-[1-(1,3-thiazol-2-yl)ethyl]propanimidic acid belongs to the class of organic compounds known as flavonoid-8-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C8-position. 2-{2-[2-(3-Methoxy-N-methylbut-2-enamido)-3-(4-methoxyphenyl)-N-methylpropanamido]-N,3-dimethylbutanamido}-3-(4-methoxyphenyl)-N-[1-(1,3-thiazol-2-yl)ethyl]propanimidic acid is a moderately basic compound (based on its pKa). |
---|
Structure | COC(C)=CC(=O)N(C)C(CC1=CC=C(OC)C=C1)C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC1=CC=C(OC)C=C1)C(=O)NC(C)C1=NC=CS1 InChI=1S/C38H51N5O7S/c1-24(2)34(43(7)37(46)32(41(5)33(44)21-25(3)48-8)23-28-13-17-30(50-10)18-14-28)38(47)42(6)31(22-27-11-15-29(49-9)16-12-27)35(45)40-26(4)36-39-19-20-51-36/h11-21,24,26,31-32,34H,22-23H2,1-10H3,(H,40,45) |
---|
Synonyms | Value | Source |
---|
2-{2-[2-(3-methoxy-N-methylbut-2-enamido)-3-(4-methoxyphenyl)-N-methylpropanamido]-N,3-dimethylbutanamido}-3-(4-methoxyphenyl)-N-[1-(1,3-thiazol-2-yl)ethyl]propanimidate | Generator |
|
---|
Chemical Formula | C38H51N5O7S |
---|
Average Mass | 721.9100 Da |
---|
Monoisotopic Mass | 721.35092 Da |
---|
IUPAC Name | 3-methoxy-N-[2-(4-methoxyphenyl)-1-[(1-{[2-(4-methoxyphenyl)-1-{[1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]ethyl]-N-methylbut-2-enamide |
---|
Traditional Name | 3-methoxy-N-[2-(4-methoxyphenyl)-1-[(1-{[2-(4-methoxyphenyl)-1-{[1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl](methyl)carbamoyl}-2-methylpropyl)(methyl)carbamoyl]ethyl]-N-methylbut-2-enamide |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC(C)=CC(=O)N(C)C(CC1=CC=C(OC)C=C1)C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC1=CC=C(OC)C=C1)C(=O)NC(C)C1=NC=CS1 |
---|
InChI Identifier | InChI=1S/C38H51N5O7S/c1-24(2)34(43(7)37(46)32(41(5)33(44)21-25(3)48-8)23-28-13-17-30(50-10)18-14-28)38(47)42(6)31(22-27-11-15-29(49-9)16-12-27)35(45)40-26(4)36-39-19-20-51-36/h11-21,24,26,31-32,34H,22-23H2,1-10H3,(H,40,45) |
---|
InChI Key | FSPMQCXNAYXLFE-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 | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as flavonoid-8-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C8-position. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Flavonoids |
---|
Sub Class | Flavonoid glycosides |
---|
Direct Parent | Flavonoid-8-O-glycosides |
---|
Alternative Parents | |
---|
Substituents | - Flavonoid-8-o-glycoside
- 3p-methoxyflavonoid-skeleton
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Phenolic glycoside
- Chromone
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- Methoxyphenol
- 1-benzopyran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Phenol
- Pyranone
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Pyran
- Oxane
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Heteroaromatic compound
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Polyol
- Ether
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Primary alcohol
- Organic oxygen compound
- 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 | |
---|