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Year of first isolation: |
2019 |
| Formula: | C33H54O12 |
| Molecular weight: | 642 |
| 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@@](C[C@H]([C@H]1O[H])O[H])([C@H](CC3=C2CC[C@]4(C3=CC[C@@H]4[C@]([C@@H](CCC(C)(C)O[H])O[C@@H]5C(C([C@@H](C(O5)CO[H])O[H])O[H])O[H])(O[H])C)C)O[H])O)C » 
| | IUPAC Name | (2S,3R,5S,6S,10R,13R,17S)-17-((2R,3R)-2,6-dihydroxy-6-methyl-3-(((2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)heptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,10,11,12,13,16,17-dodecahydro-5H-cyclopenta[a]phenanthrene-2,3,5,6-tetraol | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | NGNMQXXFOBVLLK-DJNWGTLRSA-N | | InChI | InChI=1S/C33H54O12/c1-29(2,41)10-9-24(45-28-27(40)26(39)25(38)21(15-34)44-28)32(5,42)22-7-6-17-16-12-23(37)33(43)14-20(36)19(35)13-31(33,4)18(16)8-11-30(17,22)3/h6,19-28,34-43H,7-15H2,1-5H3/t19-,20+,21?,22-,23-,24+,25+,26?,27?,28+,30-,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 | 665.3536 [M+Na] + , calc. for C33H54O12Na 665.3514 |
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| CD3OD | | 01 | 35.29 | | 02 | 69.87 | | 03 | 69.32 | | 04 | 30.91 | | 05 | 76.73 | | 06 | 71.20 | | 07 | 34.45 | | 08 | 124.00 | | 09 | 138.41 | | 10 | 47.07 | | 11 | 23.54 | | 12 | 38.93 | | 13 | 47.36 | | 14 | 150.63 | | 15 | 119.16 | | 16 | 31.47 | | 17 | 58.16 | | 18 | 18.61 | | 19 | 24.79 | | 20 | 76.87 | | 21 | 21.59 | | 22 | 89.91 | | 23 | 27.48 | | 24 | 40.90 | | 25 | 71.35 | | 26 | 29.75 | | 27 | 28.93` | | [sugar] 1' | 105.60 | | [sugar] 2' | 75.44 | | [sugar] 3' | 71.35 | | [sugar] 4' | 77.91 | | [sugar] 5' | 78.08 | | [sugar] 6' | 62.36 |
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| CD3OD | | 01-Ha | 1.97 (m) | | 01-Hb | 1.71 (m) | | 02-H | 3.33 (m) | | 03-He | 3.98 (m) | | 04-Ha | 2.09 (m) | | 04-Hb | 1.51 (m) | | 05-H | | | 06-H | 4.00 (m) | | 07-Ha | 2.48 (m) | | 07-Hb | 2.15 (m) | | 09-H | - | | 11-Ha | 2.27 (m) | | 11-Hb | | | 12-Ha | 2.22 (m) | | 12-Hb | 1.45 (m) | | 15-H | 5.41 (br t, 2.5) | | 16-Ha | 2.66 (dd, 11.0, 16.0) | | 16-Hb | 2.11 (m) | | 17-H | 1.93 (dd, 3.0, 7.5) | | 18-Me | 1.07 (s) | | 19-Me | 1.08 (s) | | 21-Me | 1.28 (s) | | 22-H | 3.49 (dd, 2.0, 10.0) | | 23-Ha | 1.67 (m) | | 23-Hb | 1.54 (m) | | 24-Ha | 2.03 (m) | | 24-Hb | 1.43 (m) | | 25-H | - | | 26-Me | 1.19 (s) | | 27-Me | 1.17 (s) | | [sugar] 1' | 4.35 (d, 7.8) | | [sugar] 2' | 3.27 (dd, 8.0, 8.5) | | [sugar] 3' | 3.38 (m) | | [sugar] 4' | 3.37 (m) | | [sugar] 5' | 3.33 (m) | | [sugar] 6' | 3.87 (dd, 2.0, 12.0) | | [sugar] 6'' | 3.68 (5.0, 12.0) |
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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 B
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