| Record Information |
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| Version | 2.0 |
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| Created at | 2021-06-19 21:10:52 UTC |
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| Updated at | 2021-06-29 23:57:02 UTC |
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| NP-MRD ID | NP0029588 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | cinachyramine |
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| Provided By | JEOL Database |
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| Description | cinachyramine is found in Cinachyrella sp. cinachyramine was first documented in 2006 (Shimogawa, H., et al.). |
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| Structure | [H]C([H])([H])N1N=C2C([H])([H])C([H])([H])C([H])([H])N3C([H])([H])C([H])([H])C([H])([H])N(C1([H])[H])[C@@]23[H] InChI=1S/C10H18N4/c1-12-8-14-7-3-6-13-5-2-4-9(11-12)10(13)14/h10H,2-8H2,1H3/t10-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C10H18N4 |
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| Average Mass | 194.2820 Da |
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| Monoisotopic Mass | 194.15315 Da |
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| IUPAC Name | (13S)-3-methyl-1,3,4,9-tetraazatricyclo[7.3.1.0^{5,13}]tridec-4-ene |
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| Traditional Name | (13S)-3-methyl-1,3,4,9-tetraazatricyclo[7.3.1.0^{5,13}]tridec-4-ene |
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| CAS Registry Number | Not Available |
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| SMILES | [H]C([H])([H])N1N=C2C([H])([H])C([H])([H])C([H])([H])N3C([H])([H])C([H])([H])C([H])([H])N(C1([H])[H])[C@@]23[H] |
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| InChI Identifier | InChI=1S/C10H18N4/c1-12-8-14-7-3-6-13-5-2-4-9(11-12)10(13)14/h10H,2-8H2,1H3/t10-/m0/s1 |
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| InChI Key | VQYIJHJVYPQOST-JTQLQIEISA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Cinachyrella sp. | JEOL database | - Shimogawa, H., et al, Tetrahedron Letts. 47, 1409 (2006)
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| Chemical Taxonomy |
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| Classification | Not classified |
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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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