|
|
|
|
Year of first isolation: |
2025 |
| Formula: | C29H46O8 |
| Molecular weight: | 522 |
| Occurence in plants: |
Tournefortia sibirica [Boraginaceae] » 
|
| Occurence in animals: |
|
|
|
| |
Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C[C@@]12[C@@](C(C=C3C2CC[C@@]4(C)[C@@]3(O)CC[C@]4([H])[C@](C)([C@H](O)C/C(C(C)(O)CO)=C/C)O)=O)([H])C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (2S,3R,5R,10R,13R,14S,17S)-17-((2R,3R,Z)-5-(1,2-dihydroxypropan-2-yl)-2,3-dihydroxyhept-5-en-2-yl)-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | GTONXEULIHNBHS-IYGSRTCLSA-N | | InChI | InChI=1S/C29H46O8/c1-6-16(27(4,35)15-30)11-24(34)28(5,36)23-8-10-29(37)18-12-20(31)19-13-21(32)22(33)14-25(19,2)17(18)7-9-26(23,29)3/h6,12,17,19,21-24,30,32-37H,7-11,13-15H2,1-5H3/b16-6-/t17?,19-,21+,22-,23-,24+,25+,26+,27?,28+,29+/m0/s1 |
| |
| HRESIMS (positive ion mode) m/z
| 523.3265 [M+H]+, calcd 523.2365 for C29H47O8+ |
|
|
| CD3OD | | 01 | 37.4 | | 02 | 68.5 | | 03 | 68.7 | | 04 | 32.8 | | 05 | 51.8 | | 06 | 206.4 | | 07 | 122.2 | | 08 | 167.9 | | 09 | 35.1 | | 10 | 39.3 | | 11 | 21.5 | | 12 | 32.5 | | 13 | 48.6 | | 14 | 85.4 | | 15 | 31.8 | | 16 | 21.5 | | 17 | 50.4 | | 18 | 18.0 | | 19 | 24.4 | | 20 | 77.8 | | 21 | 20.9 | | 22 | 78.8 | | 23 | 38.6 | | 24 | 143.8 | | 25 | 76.6 | | 26 | 69.7 | | 27 | 24.3 | | 28 | 124.3 | | 29 | 15.8 |
|
| CD3OD | | 01-Ha | 1.83 | | 01-Hb | 1.46 | | 02-Ha | 3.87 (d, 11.6) | | 03-He | 3.99 (br s) | | 04-Ha | 1.90 | | 04-Hb | 1.73 | | 05-H | 2.42 | | 07-H | 5.85 (br s) | | 09-H | 3.19 (t, 9.1) | | 11-Ha | 1.90 | | 11-Hb | 1.73 | | 12-Ha | 2.15 (dd, 12.7, 3.7) | | 12-Hb | 1.90 | | 15-Ha | 1.63 (t like) | | 15-Hb | 2.01 | | 16-Ha | 1.83 | | 16-Hb | 2.01 | | 17-H | 2.42 | | 18-Me | 0.92 (s) | | 19-Me | 1.00 (s) | | 21-Me | 1.23 (s) | | 22-H | 3.53 (br d, 10.4) | | 23-Ha | 2.23 (dd, 13.1, 11.6) | | 23-Hb | 2.34 (d, 13.8) | | 26-H | 3.66 (d, 11.3) | | 27-Me | 1.38 (s) | | 28-H | 5.50 (q, 7.2) | | 29-Me | 1.78 (d, 7.2) |
|
| |
| M.P. | — °C | | [α]D25 | +45.7 (c 0.05 ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | nm (-) |
| |
| |
| |
| |
Permanent link to this datasheet: (24Z)-20,26-DIHYDROXY-24(28)-DEHYDRO-28-METHYLECDYSONE
|
|
