Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-07 05:24:39 UTC |
---|
Updated at | 2022-09-07 05:24:39 UTC |
---|
NP-MRD ID | NP0244572 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 7-[(2-chloro-1h-indol-3-yl)methyl]-4-(3-chloro-4-hydroxyphenyl)-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione |
---|
Description | 7-[(2-Chloro-1H-indol-3-yl)methyl]-4-(3-chloro-4-hydroxyphenyl)-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 7-[(2-chloro-1H-indol-3-yl)methyl]-4-(3-chloro-4-hydroxyphenyl)-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione. |
---|
Structure | COC1C(N=C(O)C(CC2=C(Cl)NC3=CC=CC=C23)N(C)C(=O)C(C)N=C(O)C(C)CC(C)=CC(C)C(C)OC1=O)C1=CC=C(O)C(Cl)=C1 InChI=1S/C36H44Cl2N4O7/c1-18-14-19(2)22(5)49-36(47)31(48-7)30(23-12-13-29(43)26(37)16-23)41-34(45)28(17-25-24-10-8-9-11-27(24)40-32(25)38)42(6)35(46)21(4)39-33(44)20(3)15-18/h8-14,16,19-22,28,30-31,40,43H,15,17H2,1-7H3,(H,39,44)(H,41,45) |
---|
Synonyms | Not Available |
---|
Chemical Formula | C36H44Cl2N4O7 |
---|
Average Mass | 715.6700 Da |
---|
Monoisotopic Mass | 714.25871 Da |
---|
IUPAC Name | 7-[(2-chloro-1H-indol-3-yl)methyl]-4-(3-chloro-4-hydroxyphenyl)-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione |
---|
Traditional Name | 7-[(2-chloro-1H-indol-3-yl)methyl]-4-(3-chloro-4-hydroxyphenyl)-6,12-dihydroxy-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadeca-5,11,15-triene-2,9-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1C(N=C(O)C(CC2=C(Cl)NC3=CC=CC=C23)N(C)C(=O)C(C)N=C(O)C(C)CC(C)=CC(C)C(C)OC1=O)C1=CC=C(O)C(Cl)=C1 |
---|
InChI Identifier | InChI=1S/C36H44Cl2N4O7/c1-18-14-19(2)22(5)49-36(47)31(48-7)30(23-12-13-29(43)26(37)16-23)41-34(45)28(17-25-24-10-8-9-11-27(24)40-32(25)38)42(6)35(46)21(4)39-33(44)20(3)15-18/h8-14,16,19-22,28,30-31,40,43H,15,17H2,1-7H3,(H,39,44)(H,41,45) |
---|
InChI Key | YGRVKYXOTVIKQJ-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
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 |
---|
|
| Not Available | Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Amino acids, peptides, and analogues |
---|
Direct Parent | Dipeptides |
---|
Alternative Parents | |
---|
Substituents | - Alpha-dipeptide
- Macrolide
- Macrolactam
- 3-alkylindole
- Alpha-amino acid or derivatives
- Indole or derivatives
- Indole
- 2-chlorophenol
- 2-halophenol
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Halobenzene
- Chlorobenzene
- Benzenoid
- Substituted pyrrole
- Monocyclic benzene moiety
- Aryl halide
- Aryl chloride
- Heteroaromatic compound
- Tertiary carboxylic acid amide
- Pyrrole
- Secondary carboxylic acid amide
- Lactone
- Lactam
- Carboxylic acid ester
- Carboxamide group
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|