|
|
|
|
Year of first isolation: |
2026 |
| Formula: | C33H50O12 |
| Molecular weight: | 638 |
| Occurence in plants: |
Paris yunnanensis » 
Paris mairei »
|
| Occurence in animals: |
|
|
|
| |
Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C[C@@]12C(C[C@@H](O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@@H](O)C1)=C(O)C(C4=C2CC[C@@]5(C)C4=CC[C@]5([H])[C@](C)([C@H](O)CCC(C)(O)C)O)=O » 
| | IUPAC Name | (2S,3R,10R,13R,17S)-2,6-dihydroxy-10,13-dimethyl-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-17-((2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,10,11,12,13,16,17-decahydro-7H-cyclopenta[a]phenanthren-7-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | YBGNFKFTXMDMKA-LPAQIVBXSA-N | | InChI | InChI=1S/C33H50O12/c1-30(2,42)10-9-22(36)33(5,43)21-7-6-15-23-16(8-11-31(15,21)3)32(4)13-18(35)19(12-17(32)24(37)26(23)39)44-29-28(41)27(40)25(38)20(14-34)45-29/h6,18-22,25,27-29,34-38,40-43H,7-14H2,1-5H3/t18-,19+,20+,21-,22+,25+,27-,28+,29+,31-,32+,33+/m0/s1 |
| |
| EI-MS m/z (relative intensity %) | | | HR-ESI-MS | 639.3376 (M+H)+, calculated for C33H51O12+ 639.3375 | | CI-MS (NH3) m/z | |
|
|
| C5D5N | | 01 | 41.9 | | 02 | 68.6 | | 03 | 81.3 | | 04 | 24.8 | | 05 | 131.7 | | 06 | 144.7 | | 07 | 180.7 | | 08 | 124.1 | | 09 | 163.5 | | 10 | 41.5 | | 11 | 24.4 | | 12 | 36.7 | | 13 | 47.1 | | 14 | 142.1 | | 15 | 127.3 | | 16 | 32.3 | | 17 | 55.7 | | 18 | 18.3 | | 19 | 27.2 | | 20 | 75.9 | | 21 | 20.6 | | 22 | 77.6 | | 23 | 27.2 | | 24 | 42.5 | | 25 | 69.4 | | 26 | 29.8 | | 27 | 30.4 | | [3-O-Glc] 01' | 103.7 | | [3-O-Glc] 02' | 75.0 | | [3-O-Glc] 03' | 78.4 | | [3-O-Glc] 04' | 71.5 | | [3-O-Glc] 05' | 78.3 | | [3-O-Glc] 06' | 62.6 |
|
| C5D5N | | 01-Ha | 1.35 (dd, 13.8, 3.0) | | 01-He | 2.51 (m) | | 02-Ha | 4.60 (m) | | 03-He | 4.06 (m) | | 04-Ha | - | | 04-He | - | | 05-H | - | | 07-H | - | | 09-H | - | | 11-H | 2.52 (0) | | 12-Ha | 2.25 (o) | | 12-He | 1.45 (m) | | 15-H | 7.43 (s) | | 16-H | 2.52 (o) | | 17-H | 2.25 (o) | | 18-Me | 1.39 (s) | | 19-Me | 1.66 (s) | | 21-Me | 1.57 (s) | | 22-H | 3.89 (m) | | 23-Ha | 2.08 (t, 10.5) | | 23-Hb | 21.79 (m) | | 24-Ha | 2.32 (m) | | 24-Hb | 1.85 (d, 9.0) | | 26-Me | 1.42 (s) | | 27-Me | 1.43 (s) | | [03-O-Glc] 01' | 5.10 (d, 7.7) | | [03-O-Glc] 02' | 4.02 (t, 8.2) | | [03-O-Glc] 03' | 3.94 (m) | | [03-O-Glc] 04' | 4.24 (o) | | [03-O-Glc] 05' | 4.24 (o) | | [03-O-Glc] 06' | 4.54 (m), 4.35 (dd, 11.7, 5.4) |
|
| |
| M.P. | — °C ; | | [α]D25 | + 18.00 ° (c 0.05 ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | 206(5.1) ; 218 (5.1); 244 !4.9); 290 (4.7) |
| |
| |
| |
| |
Permanent link to this datasheet: CALONYSTERONE 3-O-β-D-GLUCOPYRANOSIDE
|
|
