Record Information |
---|
Version | 1.0 |
---|
Created at | 2023-08-01 08:23:35 UTC |
---|
Updated at | 2024-05-09 01:52:18 UTC |
---|
NP-MRD ID | NP0331748 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (3S,8S,9S,10R,11S,12S,13S,14R,17R,20R)-11α-O-tigloyl-17α-marsectohexol |
---|
Description | Not Available |
---|
Structure | [H][C@]12[C@H](OC(=O)C(\C)=C\C)[C@@H](O)[C@]3(C)[C@@H](CC[C@]3(O)[C@]1(O)CC=C1C[C@@H](O)CC[C@]21C)[C@@H](C)O InChI=1S/C26H40O7/c1-6-14(2)22(30)33-19-20-23(4)10-8-17(28)13-16(23)7-11-25(20,31)26(32)12-9-18(15(3)27)24(26,5)21(19)29/h6-7,15,17-21,27-29,31-32H,8-13H2,1-5H3/b14-6+/t15-,17+,18+,19+,20-,21-,23+,24+,25+,26-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C26H40O7 |
---|
Average Mass | 464.5990 Da |
---|
Monoisotopic Mass | 464.27740 Da |
---|
IUPAC Name | (1R,3aR,3bS,7S,9aR,9bS,10S,11S,11aS)-3a,3b,7,11-tetrahydroxy-1-[(1R)-1-hydroxyethyl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-10-yl (2E)-2-methylbut-2-enoate |
---|
Traditional Name | (1R,3aR,3bS,7S,9aR,9bS,10S,11S,11aS)-3a,3b,7,11-tetrahydroxy-1-[(1R)-1-hydroxyethyl]-9a,11a-dimethyl-1H,2H,3H,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-10-yl (2E)-2-methylbut-2-enoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H][C@]12[C@H](OC(=O)C(\C)=C\C)[C@@H](O)[C@]3(C)[C@@H](CC[C@]3(O)[C@]1(O)CC=C1C[C@@H](O)CC[C@]21C)[C@@H](C)O |
---|
InChI Identifier | InChI=1S/C26H40O7/c1-6-14(2)22(30)33-19-20-23(4)10-8-17(28)13-16(23)7-11-25(20,31)26(32)12-9-18(15(3)27)24(26,5)21(19)29/h6-7,15,17-21,27-29,31-32H,8-13H2,1-5H3/b14-6+/t15-,17+,18+,19+,20-,21-,23+,24+,25+,26-/m1/s1 |
---|
InChI Key | IEPOPJBBYYCFRY-ZCWHRZKRSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D_DEPT NMR | 13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2024-05-09 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 101 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 1H NMR Spectrum (1D, 400, CD3OD, simulated) | Not Available | Not Available | Not Available | 2024-05-09 | View Spectrum |
| 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 | |
---|