Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-10-24 20:17:08 UTC |
---|
Updated at | 2024-04-19 09:37:40 UTC |
---|
NP-MRD ID | NP0331093 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Symphyocladin H |
---|
Description | (2Z)-2-(2-methoxy-2-oxoethyl)-3-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]but-2-enedioic acid belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Based on a literature review very few articles have been published on (2Z)-2-(2-methoxy-2-oxoethyl)-3-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]but-2-enedioic acid. |
---|
Structure | COC(=O)C\C(C(O)=O)=C(/CC1=C(Br)C(O)=C(O)C(Br)=C1Br)C(O)=O InChI=1S/C14H11Br3O8/c1-25-7(18)3-5(14(23)24)4(13(21)22)2-6-8(15)10(17)12(20)11(19)9(6)16/h19-20H,2-3H2,1H3,(H,21,22)(H,23,24)/b5-4- |
---|
Synonyms | Value | Source |
---|
(2Z)-2-(2-Methoxy-2-oxoethyl)-3-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]but-2-enedioate | Generator |
|
---|
Chemical Formula | C8H9NO2 |
---|
Average Mass | 151.1650 Da |
---|
Monoisotopic Mass | 151.06333 Da |
---|
IUPAC Name | Not Available |
---|
Traditional Name | Not Available |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C(=O)N([H])[H] |
---|
InChI Identifier | InChI=1S/C8H9NO2/c9-8(11)5-6-1-3-7(10)4-2-6/h1-4,10H,5H2,(H2,9,11) |
---|
InChI Key | YBPAYPRLUDCSEY-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C3D6O, experimental) | r.capon@imb.uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C3D6O, experimental) | r.capon@imb.uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, C3D6O, experimental) | r.capon@imb.uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C3D6O, experimental) | r.capon@imb.uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, C3D6O, experimental) | r.capon@imb.uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, C3D6O, experimental) | r.capon@imb.uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Phenylpropanoic acids |
---|
Sub Class | Not Available |
---|
Direct Parent | Phenylpropanoic acids |
---|
Alternative Parents | |
---|
Substituents | - 3-phenylpropanoic-acid
- Tricarboxylic acid or derivatives
- 4-bromophenol
- 2-bromophenol
- 3-bromophenol
- 2-halophenol
- 3-halophenol
- 4-halophenol
- Catechol
- Fatty acid methyl ester
- Phenol
- Halobenzene
- Fatty acid ester
- Bromobenzene
- Fatty acyl
- Benzenoid
- Monocyclic benzene moiety
- Aryl halide
- Aryl bromide
- Methyl ester
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organobromide
- Organohalogen compound
- Carbonyl group
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic 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 | |
---|