|
|
|
|
Year of first isolation: |
2022 |
| Formula: | C34H49NO8 |
| Molecular weight: | 599 |
| Occurence in plants: |
Aspergillus puniceus [Fungi] »  ![Wikipedia: Aspergillus puniceus [Fungi]](/images/wikipedia.png)
|
| Occurence in animals: |
|
|
|
| |
| Canonical SMILES | | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C[C@@]12[C@@](C(C=C3C2CC[C@@]4(C)[C@@]3(O)CC[C@@]4([C@](C)([C@H](OC(C5=CC=CN=C5)=O)C[C@@H](C)C(C)(O)C)O)[H])=O)([H])C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (2R,3R,5R)-2,6-dihydroxy-5,6-dimethyl-2-((2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-yl nicotinate | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | KXJOBCGJVAZVBC-SSOFOOIFSA-N | | InChI | InChI=1S/C34H49NO8/c1-19(30(2,3)40)14-28(43-29(39)20-8-7-13-35-18-20)33(6,41)27-10-12-34(42)22-15-24(36)23-16-25(37)26(38)17-31(23,4)21(22)9-11-32(27,34)5/h7-8,13,15,18-19,21,23,25-28,37-38,40-42H,9-12,14,16-17H2,1-6H3/t19-,21?,23+,25-,26+,27+,28-,31-,32-,33-,34-/m1/s1 |
| |
| HRESIMS (positive ion mode) m/z
| 600.3529 (M+H)+, calculated for C34H50NO8 600.3531 |
|
|
| DMSO-d6 | | 01 | 36.6 | | 02 | 66.8 | | 03 | 66.6 | | 04 | 32.0 | | 05 | 50.1 | | 06 | 202.7 | | 07 | 120.6 | | 08 | 165.0 | | 09 | 33.1 | | 10 | 37.7 | | 11 | 20.1 | | 12 | 31.0 | | 13 | 47.0 | | 14 | 83.0 | | 15 | 30.3 | | 16 | 20.1 | | 17 | 49.1 | | 18 | 17.1 | | 19 | 23.8 | | 20 | 75.2 | | 21 | 21.5 | | 22 | 78.0 | | 23 | 31.6 | | 24 | 40.1 | | 25 | 70.7 | | 26 | 26.2 | | 27 | 27.2 | | 28 | 14.4 | | 29 | 106.0 | | [01]' | 164.5 | | [02]' | 126.8 | | [03]' | 149.5 | | [05]' | 152.4 | | [06]' | 124.2 | | [07]' | 138.0 |
|
| DMSO-d6 | | 01-Ha | 1.27 (d, 12.0) | | 01-Hb | 1.59 (m) | | 02-Ha | 3.59 (dt, 12.0, 3.0) | | 03-He | 3.77 (br, s) | | 04-Ha | 1.18 (m) | | 04-Hb | 1.49 (m) | | 05-H | 2.21 (dd, 13.0, 4.0) | | 07-H | 5.64 (d, 1.5) | | 09-H | 2.99 (t, 8.3) | | 11-Ha | 1.67 (m) | | 11-Hb | 1.67 (m) | | 12-Ha | 1.85 (m) | | 12-Hb | 2.05 (M) | | 15-Ha | 1.54 (m) | | 15-Hb | 1.83 (M) | | 16-Ha | 1.52 (m) | | 16-Hb | 2.02 (m) | | 17-H | 2.27 (t, 9.0) | | 18-Me | 0.78 (s) | | 19-Me | 0.83 (s) | | 21-Me | 1.30 (s) | | 22-H | 5.14 (d, 11.5) | | 23-Ha | 1.56 (m) | | 23-Hb | 1.87 (m) | | 24-H | 1.19 (m) | | 26-Me | 0.98 (s) | | 27-Me | 0.99 (s) | | 28-Me | 0.89 (d, 5.5) | | [03]' | 9.14 (s) | | [05]' | 8.84 (d, 5.0)^ | | [06]' | 7.65 (dd, 8.0, 5.0) | | [07]' | 8.37 (d, 8.0) |
|
| |
| M.P. | 188-190°C ; | | [α]D25 | +48° (c 0.1 ; MeOH) | | IR (film) ν max (cm-1) | 3385, 2966, 1716, 1651, 1595, 1381, 1290, 1199, 1112, 1051, 1028, 949 | | UV (MeOH) λ max (log ε) | 220 nm (4.12; 242 nm (4.04) |
| |
| |
| |
| |
Permanent link to this datasheet: PUNICESTERONE A
|
|
