Spektraris NMR
7-epi-19-hydroxybaccatin III
Common Name: 7-epi-19-hydroxybaccatin III
Synonyms: 19-Hydroxybaccatin V
CAS Registry Number: 151636-93-0
InChI: InChI=1S/C31H38O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,19-21,23-24,26,32,35-36,39H,11-14H2,1-5H3/t19-,20+,21+,23+,24-,26-,29+,30-,31+/m0/s1
InChIKey: InChIKey=SYDMVWLQJZBPIU-QZDKRUOYSA-N
Formula: C31H38O12
Molecular Weight: 602.63
Exact Mass: 602.2363
NMR Solvent: CDCl3
MHz: 400.0
Calibration: TMS
NMR references: Fuji, K., Tanaka, K., Li, B., Shingu, T., Sun, H., and Taga, T. (1993). Novel Diterpenoids from Taxus chinensis. J. Nat. Prod. 56, 1520–1531.
Species: Taxus
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 6.26 | d | 7.7 |
| 3 | 4 | d | 7.3 |
| 5 | 4.98 | dd | 9.4, 2.8 |
| 6 | 2.2 | m | |
| 7 | 3.86 | ddd | 11.7, 5.1, 1.8 |
| 10 | 6.86 | s | |
| 13 | 4.83 | m | |
| 14 | 2.2 | m | |
| 16 | 1.26 | s | |
| 17 | 1.07 | s | |
| 18 | 1.99 | d | 1.5 |
| 19α | 4.48 | dd | 12.5, 5.9 |
| 19β | 4.24 | dd | 12.3, 7.9 |
| 20 | 4.45 | d | 8.6 |
| 20 | 4.37 | d | 8.6 |
| OAc | 2.22 | s | |
| OAc | 2.37 | s | |
| o-Ph | 8.12 | dd | 7, 1.5 |
| m-Ph | 7.49 | m | |
| p-Ph | 7.62 | m | |
| 7-OH | 4.94 | d | 11.4 |
| 13-OH | 2.07 | d | 4 |
| 19-OH | 2.95 | dd | 8.1, 5.9 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 79.3 |
| 2 | 74.7 |
| 3 | 40.8 |
| 4 | 81.6 |
| 5 | 82.7 |
| 6 | 35.5 |
| 7 | 72.4 |
| 8 | 61.3 |
| 9 | 210 |
| 10 | 78.8 |
| 11 | 132.3 |
| 12 | 144.5 |
| 13 | 68 |
| 14 | 37.9 |
| 15 | 42.3 |
| 16 | 22.5 |
| 17 | 26.6 |
| 18 | 15.9 |
| 19 | 62.9 |
| 20 | 77.9 |
| OAc | 176.2 |
| OAc | 20.9 |
| OAc | 172.8 |
| OAc | 20.1 |
| i-Ph | 129.7 |
| o-Ph | 130.4 |
| m-Ph | 128.9 |
| p-Ph | 133.9 |
| PhCO | 169.8 |
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The Spektraris NMR database is developed and hosted by the Lange laboratory at WSU. CAS Registry Number is a Registered Trademark of the American Chemical Society.