Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-06 19:53:10 UTC |
---|
Updated at | 2022-09-06 19:53:10 UTC |
---|
NP-MRD ID | NP0236885 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (1r,14r,15r)-21-hydroxy-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-15-ium-15-olate |
---|
Description | Not Available |
---|
Structure | COC1=CC2=C3[C@@H](CC4=CC=C(OC5=CC(C[C@H]6N(C)CCC7=C6C=C(OC3=C1O)C(OC)=C7)=CC=C5OC)C=C4)[N@+](C)([O-])CC2 InChI=1S/C37H40N2O7/c1-38-14-12-24-19-31(43-4)33-21-27(24)28(38)16-23-8-11-30(42-3)32(18-23)45-26-9-6-22(7-10-26)17-29-35-25(13-15-39(29,2)41)20-34(44-5)36(40)37(35)46-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-,39-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C37H40N2O7 |
---|
Average Mass | 624.7340 Da |
---|
Monoisotopic Mass | 624.28355 Da |
---|
IUPAC Name | (1R,14R,15R)-21-hydroxy-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{9,12}.1^{3,7}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-15-ium-15-olate |
---|
Traditional Name | (1R,14R,15R)-21-hydroxy-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{9,12}.1^{3,7}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaen-15-ium-15-olate |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC2=C3[C@@H](CC4=CC=C(OC5=CC(C[C@H]6N(C)CCC7=C6C=C(OC3=C1O)C(OC)=C7)=CC=C5OC)C=C4)[N@+](C)([O-])CC2 |
---|
InChI Identifier | InChI=1S/C37H40N2O7/c1-38-14-12-24-19-31(43-4)33-21-27(24)28(38)16-23-8-11-30(42-3)32(18-23)45-26-9-6-22(7-10-26)17-29-35-25(13-15-39(29,2)41)20-34(44-5)36(40)37(35)46-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-,39-/m1/s1 |
---|
InChI Key | BMNWTEXRVYGPQW-SYHDGPRRSA-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 |
---|
Classification | Not classified |
---|
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 | |
---|