Spektraris NMR
2α,7β-diacetoxy-5α,10β,13β-trihydroxy-2(3→20)abeotaxa-4(20),11-dien-10-one
Common Name: 2α,7β-diacetoxy-5α,10β,13β-trihydroxy-2(3→20)abeotaxa-4(20),11-dien-10-one
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C24H32O8/c1-11-16(27)8-15-18(31-12(2)25)7-14-10-24(6,19(9-17(14)28)32-13(3)26)22(30)21(29)20(11)23(15,4)5/h7,9,15-18,21,27-29H,8,10H2,1-6H3/b14-7+/t15-,16+,17-,18?,21+,24-/m0/s1
InChIKey: DDWRUIGTNAHAEI-XPQVATEBSA-N
Formula: C24H32O8
Molecular Weight: 448.512
Exact Mass: 448.2097
NMR Solvent: CDCl3
MHz: 500.13 (1H); 125.77 (13C)
Calibration: CDCl3
NMR references: Huo, C. H.
Su, X. H.
Li, X.
Zhang, X. P.
Li, C. F.
Wang, Y. F.
Shi, Q. W; Kiyota, H. Magn. Reson. Chem. 2007, 45, 527.
Species: Taxus cuspidata needles collected in the autumn of 2000 from Tsutauzigaoka Park, Sendai City in north-east Japan
Notes: structure data identified in taxus
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.82 | br.d | 9.2 |
| 2 | 4.11 | m | |
| 3 | 3.14 | d | 5 |
| 5 | 4.2 | m | |
| 6α | 1.99 | m | |
| 6β | 1.59 | m | |
| 7 | 4.42 | m | |
| 9 | 4.17 | dd | 10, 6.8 |
| 10 | 6.1 | d | 10 |
| 13 | 4.25 | m | |
| 14α | 2.59 | dt | 15.7, 9.5 |
| 14β | 1.53 | m | |
| 16 | 0.93 | s | |
| 17 | 1.48 | s | |
| 18 | 2.17 | d | 1.2 |
| 19 | 1.13 | s | |
| 20α | 5.63 | dd | 2.7, 1.4 |
| 20β | 5.14 | d | 2.7 |
| 7-OH | 4.85 | d | 2.1 |
| 9-OH | 5.32 | d | 6.8 |
| 10-OAc | 2.02 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 51.2 |
| 2 | 68.8 |
| 3 | 41.3 |
| 4 | 146 |
| 5 | 75.8 |
| 6 | 41.1 |
| 7 | 7.1 |
| 8 | 47.3 |
| 9 | 78.2 |
| 10 | 75.2 |
| 11 | 133.9 |
| 12 | 141 |
| 13 | 67.7 |
| 14 | 32.3 |
| 15 | 36.9 |
| 16 | 31.7 |
| 17 | 25.8 |
| 18 | 16 |
| 19 | 12.2 |
| 20 | 115.6 |
