Spektraris NMR
7-β-D-Xylopyranosyltaxol D
Common Name: 7-β-D-Xylopyranosyltaxol D
Synonyms: 7β-xylosyl-taxol D
CAS Registry Number: 334981-00-9
InChI: InChI=1S/C49H61NO18/c1-8-15-33(54)50-35(27-16-11-9-12-17-27)37(56)44(60)65-30-21-49(61)42(67-43(59)28-18-13-10-14-19-28)40-47(7,41(58)39(64-25(3)51)34(24(30)2)46(49,5)6)31(20-32-48(40,23-63-32)68-26(4)52)66-45-38(57)36(55)29(53)22-62-45/h9-14,16-19,29-32,35-40,42,45,53,55-57,61H,8,15,20-23H2,1-7H3,(H,50,54)/t29-,30+,31+,32-,35+,36+,37-,38-,39-,40+,42+,45+,47-,48+,49-/m1/s1
InChIKey: InChIKey=MLVVNECLJNWUFZ-UVDBIDMBSA-N
Formula: C49H61N1O18
Molecular Weight: 952
Exact Mass: 951.3889
NMR Solvent: CD3OD
MHz: 500.0
Calibration: Residual solvent exact ppm not mentioned in reference.
NMR references: Li, S., Zhang, H., Yao, P., Sun, H., and Fong, H.H.. (2001). Taxane diterpenoids from the bark of Taxus yunnanensis. Phytochemistry 58, 369–374.
Species: Taxus
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 5.65 | d | 7.1 |
| 3 | 3.82 | d | 7.5 |
| 5 | 4.97 | d | 8 |
| 6a | 2.68 | m | |
| 6b | 1.92 | m | |
| 7 | 4.27 | dd | 10.6, 6.9 |
| 10 | 6.5 | s | |
| 13 | 6.11 | t | 9.2 |
| 14a | 2.25 | m | |
| 14b | 2.04 | m | |
| 16 | 1.17 | s | |
| 17 | 1.16 | s | |
| 18 | 1.95 | s | |
| 19 | 1.72 | s | |
| 20 | 4.19 | m | |
| 2' | 4.58 | d | 4.6 |
| 3' | 5.45 | d | 4.6 |
| 6' | 2.27 | m | |
| 7' | 1.61 | m | |
| Me-8' | 0.91 | t | 7.5 |
| 4-OAc | 2.34 | s | |
| 10-OAc | 2.18 | s | |
| 3'-Ph | 7.41 | m | |
| 3'-Ph | 7.27 | t | 7 |
| 2-OBz | 8.1 | dd | 8.5, 1.5 |
| 2-OBz | 7.66 | t | 7.5 |
| 2-OBz | 7.56 | t | 7.5 |
| 7-xylosyl 1" | 4.24 | d | 7.3 |
| 7-xylosyl 2" | 3.06 | dd | 8.9, 7.4 |
| 7-xylosyl 3" | 3.28 | t | 8.9 |
| 7-xylosyl 4" | 3.42 | ddd | 10, 8.8, 5.3 |
| 7-xylosyl 5a" | 3.81 | dd | 11.5, 5.2 |
| 7-xylosyl 5b" | 3.18 | dd | 11.5, 10.2 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 78.8 |
| 2 | 76.1 |
| 3 | 47.9 |
| 4 | 82.1 |
| 5 | 85.4 |
| 6 | 36.5 |
| 7 | 80.6 |
| 8 | 58.8 |
| 9 | 204.6 |
| 10 | 77.2 |
| 11 | 134.8 |
| 12 | 142 |
| 13 | 72.3 |
| 14 | 36.5 |
| 15 | 44.6 |
| 16 | 22.1 |
| 17 | 26.9 |
| 18 | 14.9 |
| 19 | 11.8 |
| 20 | 77.5 |
| 2-OBz | 167.6 |
| 2-OBz | 131.3 |
| 2-OBz | 131.2 |
| 2-OBz | 129.7 |
| 2-OBz | 134.6 |
| OAc | 172 |
| OAc | 171.7 |
| OAc | 23.2 |
| OAc | 21.1 |
| 1' | 174.4 |
| 2' | 74.7 |
| 3' | 56.8 |
| 5' | 175.9 |
| 6' | 20.4 |
| 7' | 38.9 |
| 8' | 56.8 |
| 3'-Ph | 140.2 |
| 3'-Ph | 129.7 |
| 3'-Ph | 128.4 |
| 3'-Ph | 128.9 |
| 1" | 104.9 |
| 2" | 74.8 |
| 3" | 77.4 |
| 4" | 70.9 |
| 5" | 66.8 |
