Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-04-28 13:10:03 UTC |
---|
Updated at | 2022-04-28 13:10:03 UTC |
---|
NP-MRD ID | NP0068169 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Staphinine |
---|
Description | (1S,1'R,5S,5'R,8'R,9S,9'S,10'S,11'R,14S,14'S,15R,16R,17'S,18'R,19R,21S)-10'-methoxy-5,5',7-trimethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1⁵,⁹.0¹,¹².0⁴,¹¹.0¹⁴,¹⁶.0¹⁶,²¹]Tricosane-19,12'-hexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecane]-4(11),6',12-triene belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Staphinine is found in Delphinium staphisagria . Based on a literature review very few articles have been published on (1S,1'R,5S,5'R,8'R,9S,9'S,10'S,11'R,14S,14'S,15R,16R,17'S,18'R,19R,21S)-10'-methoxy-5,5',7-trimethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1⁵,⁹.0¹,¹².0⁴,¹¹.0¹⁴,¹⁶.0¹⁶,²¹]Tricosane-19,12'-hexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecane]-4(11),6',12-triene. |
---|
Structure | CO[C@H]1[C@@H]2[C@H]3N=C[C@]4(C)CCC[C@]33[C@@H]5C[C@H]1[C@@]1(CC[C@@]67[C@@H]8C[C@]9(CCC%10=C(C[C@@H]%11CN(C)C[C@@]%10(C)C%11)C9=C[C@H]68)[C@H]7O1)C[C@]25CC[C@H]43 InChI=1S/C42H56N2O2/c1-36-8-5-9-42-30(36)7-11-39-20-40(28(16-31(39)42)33(45-4)32(39)34(42)43-21-36)12-13-41-27-15-26-24-14-23-17-37(2,22-44(3)19-23)25(24)6-10-38(26,18-29(27)41)35(41)46-40/h15,21,23,27-35H,5-14,16-20,22H2,1-4H3/t23-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,37+,38-,39-,40+,41-,42-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C42H56N2O2 |
---|
Average Mass | 620.9220 Da |
---|
Monoisotopic Mass | 620.43418 Da |
---|
IUPAC Name | (1S,1'R,5S,5'R,8'R,9S,9'S,10'S,11'R,14S,14'S,15R,16R,17'S,18'R,19R,21S)-10'-methoxy-5,5',7-trimethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1^{5,9}.0^{1,12}.0^{4,11}.0^{14,16}.0^{16,21}]tricosane-19,12'-hexacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{9,14}.0^{14,18}]nonadecane]-4(11),6',12-triene |
---|
Traditional Name | (1S,1'R,5S,5'R,8'R,9S,9'S,10'S,11'R,14S,14'S,15R,16R,17'S,18'R,19R,21S)-10'-methoxy-5,5',7-trimethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1^{5,9}.0^{1,12}.0^{4,11}.0^{14,16}.0^{16,21}]tricosane-19,12'-hexacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{9,14}.0^{14,18}]nonadecane]-4(11),6',12-triene |
---|
CAS Registry Number | Not Available |
---|
SMILES | CO[C@H]1[C@@H]2[C@H]3N=C[C@]4(C)CCC[C@]33[C@@H]5C[C@H]1[C@@]1(CC[C@@]67[C@@H]8C[C@]9(CCC%10=C(C[C@@H]%11CN(C)C[C@@]%10(C)C%11)C9=C[C@H]68)[C@H]7O1)C[C@]25CC[C@H]43 |
---|
InChI Identifier | InChI=1S/C42H56N2O2/c1-36-8-5-9-42-30(36)7-11-39-20-40(28(16-31(39)42)33(45-4)32(39)34(42)43-21-36)12-13-41-27-15-26-24-14-23-17-37(2,22-44(3)19-23)25(24)6-10-38(26,18-29(27)41)35(41)46-40/h15,21,23,27-35H,5-14,16-20,22H2,1-4H3/t23-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,37+,38-,39-,40+,41-,42-/m0/s1 |
---|
InChI Key | DDISQQBEKWVCTN-FNWAYDDYSA-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, 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 |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Triterpenoids |
---|
Direct Parent | Triterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Triterpenoid
- Naphthopyran
- Naphthalene
- Alkaloid or derivatives
- Tetrahydropyridine
- Pyran
- Piperidine
- Oxane
- Tertiary aliphatic amine
- Tertiary amine
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Ether
- Dialkyl ether
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Imine
- Amine
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic 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 | |
---|