Record Information |
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Version | 2.0 |
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Created at | 2021-01-05 20:41:03 UTC |
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Updated at | 2021-07-15 17:07:18 UTC |
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NP-MRD ID | NP0010871 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Spiroindimicin D |
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Provided By | NPAtlas |
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Description | Spiroindimicin D belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Spiroindimicin D is found in Streptomyces. Based on a literature review very few articles have been published on Spiroindimicin D. |
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Structure | [H]N1C2=C([H])C([H])=C(Cl)C([H])=C2C2=C1[C@]1(C3=C([H])C(Cl)=C([H])C([H])=C3N(C([H])([H])[H])C1([H])[H])C1=C(N([H])C(C(=O)OC([H])([H])[H])=C21)C(=O)OC([H])([H])[H] InChI=1S/C25H19Cl2N3O4/c1-30-10-25(14-9-12(27)5-7-16(14)30)19-18(20(23(31)33-2)29-21(19)24(32)34-3)17-13-8-11(26)4-6-15(13)28-22(17)25/h4-9,28-29H,10H2,1-3H3/t25-/m1/s1 |
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Synonyms | Value | Source |
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12',14'-Dimethyl (3R)-4',5-dichloro-1-methyl-1,2-dihydro-8',13'-diazaspiro[indole-3,10'-tetracyclo[7.6.0.0,.0,]pentadecane]-1'(9'),2'(7'),3',5',11',14'-hexaene-12',14'-dicarboxylic acid | Generator |
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Chemical Formula | C25H19Cl2N3O4 |
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Average Mass | 496.3400 Da |
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Monoisotopic Mass | 495.07526 Da |
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IUPAC Name | 12',14'-dimethyl (3R)-4',5-dichloro-1-methyl-1,2-dihydro-8',13'-diazaspiro[indole-3,10'-tetracyclo[7.6.0.0^{2,7}.0^{11,15}]pentadecane]-1'(9'),2',4',6',11',14'-hexaene-12',14'-dicarboxylate |
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Traditional Name | 12',14'-dimethyl (3R)-4',5-dichloro-1-methyl-2H-8',13'-diazaspiro[indole-3,10'-tetracyclo[7.6.0.0^{2,7}.0^{11,15}]pentadecane]-1'(9'),2',4',6',11',14'-hexaene-12',14'-dicarboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=C2C3=C(NC4=C3C=C(Cl)C=C4)[C@@]3(CN(C)C4=C3C=C(Cl)C=C4)C2=C(N1)C(=O)OC |
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InChI Identifier | InChI=1S/C25H19Cl2N3O4/c1-30-10-25(14-9-12(27)5-7-16(14)30)19-18(20(23(31)33-2)29-21(19)24(32)34-3)17-13-8-11(26)4-6-15(13)28-22(17)25/h4-9,28-29H,10H2,1-3H3/t25-/m1/s1 |
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InChI Key | HNJSPDJKLKPYKX-RUZDIDTESA-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 indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Indoles |
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Direct Parent | Indoles |
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Alternative Parents | |
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Substituents | - Indole
- Pyrrole-2-carboxylic acid or derivatives
- Tertiary aliphatic/aromatic amine
- Dialkylarylamine
- Aralkylamine
- Aryl chloride
- Aryl halide
- Dicarboxylic acid or derivatives
- Substituted pyrrole
- Benzenoid
- Methyl ester
- Heteroaromatic compound
- Pyrrole
- Tertiary amine
- Amino acid or derivatives
- Carboxylic acid ester
- Azacycle
- Carboxylic acid derivative
- Organopnictogen compound
- Organochloride
- Organohalogen compound
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Amine
- 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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