|
|
|
|
Year of first isolation: |
1997 |
| Formula: | C29H48O7 |
| Molecular weight: | 508 |
| Occurence in plants: |
Schizaea dichotoma [Schizaeaceae] »  ![Wikipedia: Schizaea dichotoma [Schizaeaceae]](/images/wikipedia.png)
|
| Occurence in animals: |
|
|
|
| |
| Canonical SMILES | CCC(CC(C(C)(C1CCC2(C1(CC(C3C2=CC(=O)C4C3(CCC(C4)O)C)O)C)O)O)O)C(C)CO | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@H](C1)O)C(=O)C=C1[C@@H]2[C@@H](C[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CC(C(CO)C)CC)O)O)O)C)O)C » 
C1[C@]2([C@@H](C[C@H](C1)O)C(=O)C=C1[C@@H]2[C@@H](C[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CC(C(CO)C)CC)O)O)O)C)O)C »
C1[C@]2([C@@H](C[C@H](C1)O)C(=O)C=C1[C@@H]2[C@@H](C[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](C[C@H](C(CO)C)CC)O)O)O)C)O)C »
C1[C@]2([C@@H](C[C@H](C1)O)C(=O)C=C1[C@@H]2[C@@H](C[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](C[C@@H](C(CO)C)CC)O)O)O)C)O)C »
C1[C@]2([C@@H](C[C@H](C1)O)C(=O)C=C1[C@@H]2[C@@H](C[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](C[C@@H](C(CO)C)CC)O)O)O)C)O)C »
| | IUPAC Name | (3S,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-3,11,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 101933289 | InChiKey
[ ChemIDPlus: search ] | ARQSCXNAGVRAND-KUJMCQBYSA-N | | InChI | InChI=1S/C29H48O7/c1-6-17(16(2)15-30)11-24(34)28(5,35)23-8-10-29(36)20-13-21(32)19-12-18(31)7-9-26(19,3)25(20)22(33)14-27(23,29)4/h13,16-19,22-25,30-31,33-36H,6-12,14-15H2,1-5H3/t16?,17?,18-,19-,22+,23-,24+,25+,26-,27+,28+,29+/m0/s1 |
| |
| HR-MS (negative mode) | 507.332 (calculated for C29H47O7 507.332) | | CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | |
|
|
| C5D5N | | 01 | 31.1 | | 02 | 31.9 | | 03 | 64.1 | | 04 | 34.1 | | 05 | 53.4 | | 06 | 204.1 | | 07 | 122.3 | | 08 | 164.7 | | 09 | 41.6 | | 10 | 38.2 | | 11 | 68.9 | | 12 | 44.3 | | 13 | 48.2 | | 14 | 84.3 | | 15 | 29.6 | | 16 | 21.6 | | 17 | 49.9 | | 18 | 19.0 | | 19 | 25.1 | | 20 | 76.9 | | 21 | 21.4 | | 22 | 75.3 | | 23 | 34.2 | | 24 | 39.1 | | 25 | 39.2 | | 26 | 65.5 | | 27 | 14.9 | | 28 | 23.2 | | 29 | 12.1 |
|
| C5D5N | | 01-Ha | | | 01-He | | | 02-Ha | | | 02-Hb | | | 03-He | 4.19 (br, s, w1/2 = 9) | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 6.34 (d, 2.4) | | 09-H | 3.95 | | 11-Ha | 4.60 (br, dd, 15.6, 10.4) | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 1.32 (s) | | 19-Me | 1.35 (s) | | 21-Me | 1.60 (s) | | 22-H | 3.95 | | 23-Ha | | | 23-Hb | | | 24-H | | | 25-H | | | 26-Ha | | | 26-Hb | | | 27-Me | 1.13 (d, 6.7) | | 28-Ha | | | 28-Hb | | | 29-Me | 0.93 (t, 7.5) |
|
| |
| M.P. | | | [α]D20 | + 5 ° (c 0.2; MeOH) | | IR (KBr) ν max (cm-1) | 3400, 2955, 1656, 1457, 1373, 1320, 1297, 1123, 1097, 1067, | | UV (EtOH) λ max (log ε) | 244 (4.08) |
| |
| |
| |
| |
Permanent link to this datasheet: SCHIZAEASTERONE B
|
|
