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Year of first isolation: |
2026 |
| Formula: | C33H54O11 |
| Molecular weight: | 626 |
| Occurence in plants: |
Paris yunnanensis » 
Paris mairei »
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| Occurence in animals: |
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Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C[C@@]12[C@@](C(C=C3C2CC[C@@]4(C)C3CC[C@]4([H])[C@](C)([C@H](O)CCC(C)(O)C)O)=O)([H])C[C@@H](O[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O)[C@@H](O)C1 » 
| | IUPAC Name | (2S,3R,5R,10R,13S,17S)-2-hydroxy-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)-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | WLMCSLCGRLBSKO-WUINWVKASA-N | | InChI | InChI=1S/C33H54O11/c1-30(2,41)10-9-25(37)33(5,42)24-7-6-17-16-12-20(35)19-13-22(43-29-28(40)27(39)26(38)23(15-34)44-29)21(36)14-32(19,4)18(16)8-11-31(17,24)3/h12,17-19,21-29,34,36-42H,6-11,13-15H2,1-5H3/t17?,18?,19-,21-,22+,23+,24-,25+,26+,27-,28+,29+,31-,32+,33+/m0/s1
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| EI-MS m/z (relative intensity %) | | | CI-MS (NH3) m/z | | | HR-ESI-MS | 6627.3746 (M+H)+, calculated for C33H55O11+ 627.3739 |
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| C5D5N | | 01 | 38.9 | | 02 | 67.6 | | 03 | 77.6 | | 04 | 31.1 | | 05 | 51.3 | | 06 | 202.2 | | 07 | 122.0 | | 08 | 164.5 | | 09 | 38.4 | | 10 | 38.4 | | 11 | 22.1 | | 12 | 39.7 | | 13 | 45.7 | | 14 | 55.8 | | 15 | 22.8 | | 16 | 22.1 | | 17 | 55.6 | | 18 | 14.4 | | 19 | 24.3 | | 20 | 76.5 | | 21 | 21.4 | | 22 | 77.3 | | 23 | 27.3 | | 24 | 42.7 | | 25 | 69.6 | | 26 | 29.8 | | 27 | 30.7 | | [3-O-Glc] 01' | 104.2 | | [3-O-Glc] 02' | 74.7 | | [3-O-Glc] 03' | 78.7 | | [3-O-Glc] 04' | 71.6 | | [3-O-Glc] 05' | 78.5 | | [3-O-Glc] 06' | 62.6 |
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| C5D5N | | 01-Ha | 1.78 (m) | | 01-He | 2.05 (dd, 12.8, 3.4) | | 02-Ha | 4.23 (m) | | 03-He | 4.55 (m) | | 04-Ha | 1.84 (m) | | 04-He | 2.41 (m) | | 05-H | 2.94 (dd, 13.0, 2.6) | | 07-H | 5.85 (s) | | 09-H | 2.60 (m) | | 11-Ha | 2.28 (m) | | 11-Hb | 1.71 (o) | | 12-Ha | 2.19 (d, 12.4) | | 12-Hb | 1.26 (m) | | 14-H | 1.71 (o) | | 15-Ha | 1,71 (o) | | 15-Hb | 1.50 (o) | | 16-Ha | 2.27 (m) | | 16-Hb | 1.50 (o) | | 17-H | 1.85 (o) | | 18-Me | 0.98 (s) | | 19-Me | 0.83 (s) | | 21-Me | 1.52 (s) | | 22-H | 3.79 (d, 8.9) | | 23-Ha | 2.10 (m) | | 23-Hb | 1.83 (m) | | 24-Ha | 2.32 (m) | | 24-Hb | 1.85 (o) | | 26-Me | 1.46 (s) | | 27-Me | 1.47 (s) | | [03-O-Glc] 01' | 5.03 (d, 7.7) | | [03-O-Glc] 02' | 4.08 (t, 8.1) | | [03-O-Glc] 03' | 4.00 (m) | | [03-O-Glc] 04' | 4.25 (o) | | [03-O-Glc] 05' | 4.25 (o) | | [03-O-Glc] 06' | 4.57 (m), 4.37 (dd, 11.8, 5.6) |
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| M.P. | — °C ; | | [α]D25 | + 5.00 ° (c 0.10 ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | 203 (4.8) ; 248 (4.9) |
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Permanent link to this datasheet: 14-DEOXY-ECDYSTERONE 3-O-β-D-GLUCOPYRANOSIDE
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