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Year of first isolation: |
2022 |
| Formula: | C35H46O9 |
| Molecular weight: | 610 |
| Occurence in plants: |
Aspergillus hiratsukae [Fungi] »  ![Wikipedia: Aspergillus hiratsukae [Fungi]](/images/wikipedia.png)
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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)[C@@]3(O)CC[C@]4([H])[C@](C)([C@H](OC(C5=CC=CC=C5)=O)CC6[C@H](C)C(OC6)=O)O)=O)([H])C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (2R,3R)-3-hydroxy-1-((4S)-4-methyl-5-oxotetrahydrofuran-3-yl)-3-((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)butan-2-yl benzoate | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | RCAUUNRRNQNDHA-JPMQESPRSA-N | | InChI | InChI=1S/C35H46O9/c1-19-21(18-43-30(19)39)14-29(44-31(40)20-8-6-5-7-9-20)34(4,41)28-11-13-35(42)23-15-25(36)24-16-26(37)27(38)17-32(24,2)22(23)10-12-33(28,35)3/h5-9,15,19,21-22,24,26-29,37-38,41-42H,10-14,16-18H2,1-4H3/t19-,21?,22?,24-,26+,27-,28-,29+,32+,33+,34+,35+/m0/s1 |
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| HRESIMS (negative ion mode) m/z | 611.3227 [M+H]+, calculated 611.3215 for C35H47O9 | | CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | |
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| CDCl3 | | 01 | 37.3 | | 02 | 68.7 | | 03 | 68.5 | | 04 | 34.2 | | 05 | 51.8 | | 06 | 206.3 | | 07 | 122.3 | | 08 | 167.5 | | 09 | 35.1 | | 10 | 39.3 | | 11 | 21.5 | | 12 | 31.7 | | 13 | 50.9 | | 14 | 85.3 | | 15 | 32.6 | | 16 | 21.6 | | 17 | 50.9 | | 18 | 18.0 | | 19 | 24.4. | | 20 | 77.7 | | 21 | 21.7 | | 22 | 79.4 | | 23 | 34.1 | | 24 | 43.2 | | 25 | 14.5 | | 26 | 181.8 | | 27 | 73.5 | | 28 | 41.6 | | Benz 1' | 168.0 | | Benz 2' | 131.7 | | Benz 3' | 130.8 | | Benz 4' | 129.7 | | Benz 5' | 134.4 | | Benz 6' | 129.7 | | Benz 7' | 130.8 |
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| CDCl3 | | 01-Ha | 1.80 (m) | | 01-Hb | 1.45 (d, 12.6) | | 02-Ha | 3.84 (m) | | 03-He | 3.96 (s) | | 04-Ha | 2.10 (m) | | 04-Hb | 2.13 (m) | | 05-H | 2.40 (m) | | 07-H | 5.83 (d, 2.4) | | 09-H | 1.83 (dd, 7.4, 3.2) | | 11-Ha | 1.80 (m) | | 11-Hb | 2.14 (m) | | 12-Ha | 1.68 (m) | | 12-Hb | 2.03 (m) | | 15-Ha | 1.67 (m) | | 15-Hb | 2.16 (m) | | 16-Ha | 2.14 (m) | | 16-Hb | 1.68 (m) | | 17-H | 2.43 (t, 9.2) | | 18-Me | 0.89 (s) | | 19-Me | 0.97 (s) | | 21-Me | 1.42 (s) | | 22-H | 5.27 (dd, 10.9, 2.1) | | 23-Ha | 0.97 (dd, 8.2, 4.1) | | 23-Hb | 1.37 (m) | | 24-H | 2.20 (m) | | 25-H | 2.38 dd (7.1, 2.7) | | 27-Me | 1.27 d (7.1) | | 28-H | 4.25 (dd, 9.0, 7.7), 3.89 (t, 9.0) | | Benz 3' | 8.10 (dd, 8.3, 1.2) | | Benz 4' | 7.51 (dd, 11.0, 4.6) | | Benz 5' | 7.63 (m) | | Benz 6' | 7.51 (dd, 11.0, 4.6) | | Benz 7' | 8.10 (dd, 8.3, 1.2) |
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| M.P. | 202.5 - 204.9 °C ; | | [α]D25 | +26.3° (c 1.0 ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | 201.6 nm (1.39) ; 2320 (1.58), 315.4 |
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Permanent link to this datasheet: ASPERHIRATINE
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