Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-12 06:44:18 UTC |
---|
Updated at | 2022-09-12 06:44:18 UTC |
---|
NP-MRD ID | NP0325746 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (1s,3'r,3'as,7'r,7'ar)-3-acetyl-7'-hydroperoxy-3',4-dihydroxy-3',7'-dimethyl-5,5-bis(3-methylbut-2-en-1-yl)-1',2',3'a,4',6',7'a-hexahydrospiro[cyclohexane-1,5'-inden]-3-ene-2,6-dione |
---|
Description | (1s,3'r,3'as,7'r,7'ar)-3-acetyl-7'-hydroperoxy-3',4-dihydroxy-3',7'-dimethyl-5,5-bis(3-methylbut-2-en-1-yl)-1',2',3'a,4',6',7'a-hexahydrospiro[cyclohexane-1,5'-inden]-3-ene-2,6-dione is found in Harrisonia perforata. |
---|
Structure | CC(C)=CCC1(CC=C(C)C)C(O)=C(C(C)=O)C(=O)[C@]2(C[C@H]3[C@@H](CC[C@@]3(C)O)[C@@](C)(C2)OO)C1=O InChI=1S/C28H40O7/c1-16(2)8-12-27(13-9-17(3)4)22(30)21(18(5)29)23(31)28(24(27)32)14-20-19(10-11-25(20,6)33)26(7,15-28)35-34/h8-9,19-20,30,33-34H,10-15H2,1-7H3/t19-,20+,25-,26-,28-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C28H40O7 |
---|
Average Mass | 488.6210 Da |
---|
Monoisotopic Mass | 488.27740 Da |
---|
IUPAC Name | (1S,3'R,3'aS,7'R,7'aR)-3-acetyl-7'-hydroperoxy-3',4-dihydroxy-3',7'-dimethyl-5,5-bis(3-methylbut-2-en-1-yl)-1',2',3',3'a,4',6',7',7'a-octahydrospiro[cyclohexane-1,5'-inden]-3-ene-2,6-dione |
---|
Traditional Name | (1S,3'R,3'aS,7'R,7'aR)-3-acetyl-7'-hydroperoxy-3',4-dihydroxy-3',7'-dimethyl-5,5-bis(3-methylbut-2-en-1-yl)-1',2',3'a,4',6',7'a-hexahydrospiro[cyclohexane-1,5'-inden]-3-ene-2,6-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(C)=CCC1(CC=C(C)C)C(O)=C(C(C)=O)C(=O)[C@]2(C[C@H]3[C@@H](CC[C@@]3(C)O)[C@@](C)(C2)OO)C1=O |
---|
InChI Identifier | InChI=1S/C28H40O7/c1-16(2)8-12-27(13-9-17(3)4)22(30)21(18(5)29)23(31)28(24(27)32)14-20-19(10-11-25(20,6)33)26(7,15-28)35-34/h8-9,19-20,30,33-34H,10-15H2,1-7H3/t19-,20+,25-,26-,28-/m1/s1 |
---|
InChI Key | AWDUWDVISOBEPH-TZGUHJPRSA-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 | |
---|
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 | |
---|