Spektraris NMR
9α,10β-diacetoxy-13α-hydroxy-5α-O-(β-D-glucopyranosyl)taxa-4(20),11-diene
Common Name: 9α,10β-diacetoxy-13α-hydroxy-5α-O-(β-D-glucopyranosyl)taxa-4(20),11-diene
Synonyms: 9α,10β-diacetoxy-5α-(β-D-glucopyranosyl)taxa-4(20),11-dien-13α-ol
CAS Registry Number: 640278-64-4
InChI: InChI=1S/C30H46O11/c1-13-18-10-17-11-19(34)14(2)22(29(17,5)6)26(38-15(3)32)27(39-16(4)33)30(18,7)9-8-20(13)40-28-25(37)24(36)23(35)21(12-31)41-28/h17-21,23-28,31,34-37H,1,8-12H2,2-7H3/t17-,18-,19+,20+,21-,23-,24+,25-,26-,27+,28-,30-/m1/s1
InChIKey: InChIKey=KKSZFLWEXBWKBF-FPIDCQMXSA-N
Formula: C30H46O11
Molecular Weight: 582.68
Exact Mass: 582.304
NMR Solvent: CDCl3 or acetone-d6.
MHz: 500.0
Calibration: Not mentioned in literature reference
NMR references: Shi, Q.-W., Sauriol, F., Mamer, O., and Zamir, L.O. (2003). New Minor Taxane Derivatives from the Needles of Taxus canadensis. J. Nat. Prod. 66, 1480–1485.
Species: Taxus
Notes: See literature reference for contradictory statement about solvent.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.76 | m | |
| 2 | 1.74 | m | |
| 3 | 3.05 | m | |
| 5 | 4.13 | br s | |
| 6a | 1.97 | m | |
| 6b | 1.62 | m | |
| 7a | 1.8 | m | |
| 7b | 1.64 | m | |
| 9 | 5.79 | d | 10.7 |
| 10 | 6.07 | d | 10.7 |
| 13a | 4.69 | br t | 8.2 |
| 14a | 2.63 | m | |
| 14b | 1.19 | m | |
| 16 | 0.99 | s | |
| 17 | 1.55 | s | |
| 18 | 2.2 | s | |
| 19 | 0.69 | s | |
| 20a | 5.05 | s | |
| 20b | 4.72 | s | |
| OAc | 2 | s | |
| OAc | 1.94 | s | |
| 1' | 4.24 | d | 7.8 |
| 2'a | 3.18 | t | 7.8 |
| 3' | 3.34 | m | |
| 4' | 3.34 | m | |
| 5' | 3.23 | m | |
| 6'a | 3.8 | dd | 11.6, 2.7 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 40.4 |
| 2 | 27.8 |
| 3 | 37.4 |
| 4 | 151.9 |
| 5 | 82.2 |
| 6 | 28.9 |
| 7 | 27.2 |
| 8 | 42.4 |
| 9 | 77.2 |
| 10 | 72.6 |
| 11 | 132.7 |
| 12 | 141.5 |
| 13 | 67.5 |
| 14 | 34.5 |
| 15 | 38.6 |
| 16 | 30.5 |
| 17 | 26.6 |
| 18 | 14.6 |
| 19 | 17.3 |
| 20 | 110.2 |
| AcO | 19.7 |
| AcO | 169.5 |
| AcO | 19.9 |
| AcO | 169 |
| 1' | 103.6 |
| 2' | 73.4 |
| 3' | 70.7 |
| 4' | 76.7 |
| 5' | 76.2 |
| 6' | 62 |
