Record Information |
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Version | 1.0 |
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Created at | 2023-12-01 20:01:05 UTC |
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Updated at | 2024-05-10 01:02:04 UTC |
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NP-MRD ID | NP0332184 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Isocaulamidine C |
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Description | Not Available |
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Structure | CN1C[C@H](Cl)[C@@]23CC4=C(C=C(Br)C=C4)N(C)C2=NC[C@@H](Cl)[C@]32C1=NC1=C2C=CC=C1 InChI=1S/C23H21BrCl2N4/c1-29-12-19(26)22-10-13-7-8-14(24)9-17(13)30(2)20(22)27-11-18(25)23(22)15-5-3-4-6-16(15)28-21(23)29/h3-9,18-19H,10-12H2,1-2H3/t18-,19+,22+,23-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C23H21BrCl2N4 |
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Average Mass | 504.2500 Da |
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Monoisotopic Mass | 502.03266 Da |
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IUPAC Name | (1R,13S,14S,25R)-6-bromo-13,25-dichloro-9,23-dimethyl-9,11,21,23-tetraazahexacyclo[12.11.0.0^{1,10}.0^{3,8}.0^{14,22}.0^{15,20}]pentacosa-3(8),4,6,10,15(20),16,18,21-octaene |
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Traditional Name | (1R,13S,14S,25R)-6-bromo-13,25-dichloro-9,23-dimethyl-9,11,21,23-tetraazahexacyclo[12.11.0.0^{1,10}.0^{3,8}.0^{14,22}.0^{15,20}]pentacosa-3(8),4,6,10,15(20),16,18,21-octaene |
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CAS Registry Number | Not Available |
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SMILES | CN1C[C@H](Cl)[C@@]23CC4=C(C=C(Br)C=C4)N(C)C2=NC[C@@H](Cl)[C@]32C1=NC1=C2C=CC=C1 |
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InChI Identifier | InChI=1S/C23H21BrCl2N4/c1-29-12-19(26)22-10-13-7-8-14(24)9-17(13)30(2)20(22)27-11-18(25)23(22)15-5-3-4-6-16(15)28-21(23)29/h3-9,18-19H,10-12H2,1-2H3/t18-,19+,22+,23-/m1/s1 |
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InChI Key | JPRRXAGPWCHOHP-CQIJRDABSA-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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NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 2024-05-09 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 2024-05-09 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 2024-05-09 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 2024-05-09 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 2024-05-09 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 2024-05-09 | 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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sp. | | |
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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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