| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-06 01:40:08 UTC |
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| Updated at | 2021-07-15 17:23:38 UTC |
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| NP-MRD ID | NP0016770 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Childinin D |
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| Provided By | NPAtlas |
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| Description | Childinin D belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Childinin D is found in Daldinia childiae. Based on a literature review very few articles have been published on Childinin D. |
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| Structure | [H]OC(=O)C1=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C([H])=C1C(=O)C1=C([H])C(=C([H])C(OC([H])([H])[H])=C1OC([H])([H])[H])C([H])([H])[H] InChI=1S/C19H20O7/c1-10-6-13(18(26-5)15(7-10)25-4)17(20)12-8-11(23-2)9-14(24-3)16(12)19(21)22/h6-9H,1-5H3,(H,21,22) |
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| Synonyms | | Value | Source |
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| 2-(2,3-Dimethoxy-5-methylbenzoyl)-4,6-dimethoxybenzoate | Generator |
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| Chemical Formula | C19H20O7 |
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| Average Mass | 360.3620 Da |
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| Monoisotopic Mass | 360.12090 Da |
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| IUPAC Name | 2-(2,3-dimethoxy-5-methylbenzoyl)-4,6-dimethoxybenzoic acid |
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| Traditional Name | 2-(2,3-dimethoxy-5-methylbenzoyl)-4,6-dimethoxybenzoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(OC)=C(C(O)=O)C(=C1)C(=O)C1=CC(C)=CC(OC)=C1OC |
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| InChI Identifier | InChI=1S/C19H20O7/c1-10-6-13(18(26-5)15(7-10)25-4)17(20)12-8-11(23-2)9-14(24-3)16(12)19(21)22/h6-9H,1-5H3,(H,21,22) |
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| InChI Key | HERQJTORZHUWCB-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 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 |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzophenones |
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| Direct Parent | Benzophenones |
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| Alternative Parents | |
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| Substituents | - Benzophenone
- Aryl-phenylketone
- Diphenylmethane
- P-methoxybenzoic acid or derivatives
- O-methoxybenzoic acid or derivatives
- M-dimethoxybenzene
- O-dimethoxybenzene
- Dimethoxybenzene
- Benzoic acid
- Benzoic acid or derivatives
- Phenoxy compound
- Methoxybenzene
- Aryl ketone
- Phenol ether
- Benzoyl
- Anisole
- Toluene
- Alkyl aryl ether
- Ketone
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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