Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 05:40:07 UTC |
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Updated at | 2022-09-04 05:40:07 UTC |
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NP-MRD ID | NP0189220 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {[(9bs,11r)-7-hydroxy-11-methoxy-2h,4h,5h,10h,11h-indolo[7a,1-a]isoquinolin-8-yl]oxysulfonyl}acetic acid |
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Description | 2-({[(1S,16R)-5-hydroxy-16-methoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]Heptadeca-2,4,6,12,14-pentaen-4-yl]oxy}sulfonyl)acetic acid belongs to the class of organic compounds known as erythrinanes. These are erythrina alkaloids possessing either a 6-5-6-6-membered indoloisoquinoline core or a derivative thereof. {[(9bs,11r)-7-hydroxy-11-methoxy-2h,4h,5h,10h,11h-indolo[7a,1-a]isoquinolin-8-yl]oxysulfonyl}acetic acid is found in Erythrina fusca. Based on a literature review very few articles have been published on 2-({[(1S,16R)-5-hydroxy-16-methoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]Heptadeca-2,4,6,12,14-pentaen-4-yl]oxy}sulfonyl)acetic acid. |
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Structure | CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=CC(O)=C(OS(=O)(=O)CC(O)=O)C=C31 InChI=1S/C19H21NO7S/c1-26-14-3-2-13-5-7-20-6-4-12-8-16(21)17(9-15(12)19(13,20)10-14)27-28(24,25)11-18(22)23/h2-3,5,8-9,14,21H,4,6-7,10-11H2,1H3,(H,22,23)/t14-,19-/m0/s1 |
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Synonyms | Value | Source |
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2-({[(1S,16R)-5-hydroxy-16-methoxy-10-azatetracyclo[8.7.0.0,.0,]heptadeca-2,4,6,12,14-pentaen-4-yl]oxy}sulfonyl)acetate | Generator | 2-({[(1S,16R)-5-hydroxy-16-methoxy-10-azatetracyclo[8.7.0.0,.0,]heptadeca-2,4,6,12,14-pentaen-4-yl]oxy}sulphonyl)acetate | Generator | 2-({[(1S,16R)-5-hydroxy-16-methoxy-10-azatetracyclo[8.7.0.0,.0,]heptadeca-2,4,6,12,14-pentaen-4-yl]oxy}sulphonyl)acetic acid | Generator |
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Chemical Formula | C19H21NO7S |
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Average Mass | 407.4400 Da |
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Monoisotopic Mass | 407.10387 Da |
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IUPAC Name | 2-[(1S,16R)-5-hydroxy-16-methoxy-10-azatetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadeca-2,4,6,12,14-pentaen-4-yl sulfo]acetic acid |
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Traditional Name | [(1S,16R)-5-hydroxy-16-methoxy-10-azatetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadeca-2,4,6,12,14-pentaen-4-yl sulfo]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=CC(O)=C(OS(=O)(=O)CC(O)=O)C=C31 |
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InChI Identifier | InChI=1S/C19H21NO7S/c1-26-14-3-2-13-5-7-20-6-4-12-8-16(21)17(9-15(12)19(13,20)10-14)27-28(24,25)11-18(22)23/h2-3,5,8-9,14,21H,4,6-7,10-11H2,1H3,(H,22,23)/t14-,19-/m0/s1 |
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InChI Key | FESQVDOEHMLQJE-LIRRHRJNSA-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, 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 |
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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 erythrinanes. These are erythrina alkaloids possessing either a 6-5-6-6-membered indoloisoquinoline core or a derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Erythrina alkaloids |
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Sub Class | Erythrinanes |
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Direct Parent | Erythrinanes |
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Alternative Parents | |
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Substituents | - Erythrinane skeleton
- Tetrahydroisoquinoline
- Indole or derivatives
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Aralkylamine
- Sulfonic acid ester
- Benzenoid
- Organosulfonic acid ester
- Organosulfonic acid or derivatives
- Pyrroline
- Organic sulfonic acid or derivatives
- Sulfonyl
- Tertiary amine
- Tertiary aliphatic amine
- Amino acid
- Amino acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Amine
- Organonitrogen compound
- Organooxygen compound
- Organosulfur compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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