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Year of first isolation: |
2019 |
| Formula: | C33H54O11 |
| Molecular weight: | 626 |
| Occurence in plants: |
Sphenocentrum jollyanum [Menispermaceae] »  ![Wikipedia: Sphenocentrum jollyanum [Menispermaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@H]([C@H]1O)O)[C@H](CC1=C2CC[C@]2(C1=CC[C@@H]2[C@]([C@@H](CCC(C)(C)O)O[C@@H]1C(C([C@@H](C(O1)CO)O)O)O)(O)C)C)O)C » 
| | IUPAC Name | (2R,5S)-2-(((2R,3R)-2,6-dihydroxy-6-methyl-2-((2S,3R,5R,6S,10S,13R,17S)-2,3,6-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,10,11,12,13,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | DQKMEUKDFNTCGB-NIBMHSDCSA-N | | InChI | InChI=1S/C33H54O11/c1-30(2,41)10-9-25(44-29-28(40)27(39)26(38)23(15-34)43-29)33(5,42)24-7-6-17-16-12-20(35)19-13-21(36)22(37)14-32(19,4)18(16)8-11-31(17,24)3/h6,19-29,34-42H,7-15H2,1-5H3/t19-,20-,21+,22-,23?,24-,25+,26+,27?,28?,29+,31-,32+,33+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | | | HRESI-MS m/z (positive ion mode) m/z | 649.3587 [M+Na] + , calc. for C33H54O11Na 649.3565 |
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| CD3OD | | 01 | 39.46 | | 02 | 70.16 | | 03 | 69.89 | | 04 | 27.70 | | 05 | 42.48 | | 06 | 65.85 | | 07 | 32.57 | | 08 | 124.53 | | 09 | 136.69 | | 10 | 42.68 | | 11 | 23.05 | | 12 | 38.97 | | 13 | 47.46 | | 14 | 151.07 | | 15 | 118.63 | | 16 | 31.51 | | 17 | 58.25 | | 18 | 18.65 | | 19 | 30.22 | | 20 | 76.87 | | 21 | 21.63 | | 22 | 89.94 | | 23 | 27.49 | | 24 | 40.92 | | 25 | 71.38 | | 26 | 29.77 | | 27 | 28.94` | | [sugar] 1' | 105.62 | | [sugar] 2' | 75.44 | | [sugar] 3' | 71.34 | | [sugar] 4' | 77.94 | | [sugar] 5' | 78.08 | | [sugar] 6' | 62.39 |
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| CD3OD | | 01-Ha | 1.83 (dd, 3.6, 13.2) | | 01-Hb | 1.69 (m) | | 02-H | 3.27 (m) | | 03-He | 3.94 (m) | | 04-Ha | 1.91 (m) | | 04-Hb | 1.28 (m) | | 05-H | 1.92 (m) | | 06-H | 4.29 (m) | | 07-Ha | 2.30 (dd, 6.8, 16.4) | | 07-Hb | 2.15 (m) | | 09-H | - | | 11-Ha | 2.23 (m) | | 11-Hb | | | 12-Ha | 2.22 (m) | | 12-Hb | 1.45 (m) | | 15-H | 5.40 (br t, 2.4) | | 16-Ha | 2.66 (dd, 10.7, 15.4) | | 16-Hb | 2.12 (m) | | 17-H | 1.92 (m) | | 18-Me | 1.14 (s) | | 19-Me | 1.08 (s) | | 21-Me | 1.27 (s) | | 22-H | 3.49 (m) | | 23-Ha | 1.67 (m) | | 23-Hb | 1.55 (m) | | 24-Ha | 2.05 (m) | | 24-Hb | 1.44 (m) | | 25-H | - | | 26-Me | 1.19 (s) | | 27-Me | 1.17 (s) | | [sugar] 1' | 4.35 (d, 7.8) | | [sugar] 2' | 3.27 (m) | | [sugar] 3' | 3.35 (m) | | [sugar] 4' | 3.39 (m) | | [sugar] 5' | 3.33 (m) | | [sugar] 6' | 3.86 (m) | | [sugar] 6'' | 3.67 (m) |
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| M.P. | | | [α]D20 | + | | IR (KBr) ν max (cm-1) | | | UV (DAD) λ max (log ε) | - () ; |
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Permanent link to this datasheet: SPHENOCENTROSIDE A
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