Spektraris NMR
Taxumairol U
Common Name: Taxumairol U
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H44O13/c1-13-21(41-16(4)33)11-30(28(7,8)38)23(13)25(36)27(43-18(6)35)29(9)22(42-17(5)34)10-20(40-15(3)32)19(12-39-14(2)31)24(29)26(30)37/h19-22,24-27,36-38H,10-12H2,1-9H3/t19-,20?,21?,22?,24+,25-,26+,27?,29-,30+/m1/s1
InChIKey: SHGLCPCJPHZRMS-SKBDLRBOSA-N
Formula: C27H42O13
Molecular Weight: 612.669
Exact Mass: 612.2782
NMR Solvent: CDCl3
MHz: 500MHz (H), 125MHz (C)
Calibration: unknown
NMR references: Shen, Y C, C V Prakash, Y J Chen, J F Hwang, Y H Kuo, and C Y Chen. 2001. “Taxane Diterpenoids from the Stem Bark of Taxus Mairei.” Journal of Natural Products 64 (7): 950–52. https://doi.org/10.1021/np010071r.
Species: stem bark of Taxus mairei
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 4.64 | overlap | |
| 3 | 2.53 | dd | 7.5, 4.5 |
| 4 | 2.23 | m | |
| 5 | 5.05 | d | 2.5 |
| 6 | 1.87 | m | |
| 7 | 5.23 | dd | 10, 5.5 |
| 9 | 5.57 | d | 9 |
| 10 | 4.63 | d | 9 |
| 13 | 5.6 | t | |
| 14a | 1.66 | dd | 14.7, 8 |
| 14b | 2.2 | m | |
| 16 | 1.41 | s | |
| 17 | 1.12 | s | |
| 18 | 1.85 | s | |
| 19 | 0.97 | s | |
| 20a | 4.37 | d | 10.3 |
| 20b | 3.92 | dd | 10.3, 10 |
| OAc | 2.04 | s | |
| OAc | 2.06 | s | |
| OAc | 2.06 | s | |
| OAc | 2.1 | s | |
| OAc | 2.13 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 69 |
| 2 | 65 |
| 3 | 41 |
| 4 | 41.2 |
| 5 | 70.4 |
| 6 | 29.7 |
| 7 | 69.4 |
| 8 | 43.2 |
| 9 | 79.8 |
| 10 | 66.5 |
| 11 | 140.7 |
| 12 | 141.5 |
| 13 | 79.8 |
| 14 | 36.9 |
| 15 | 76.3 |
| 16 | 26.8 |
| 17 | 27.7 |
| 18 | 11 |
| 19 | 14.3 |
| 20 | 63.9 |
Copyright © 2024
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.