Spektraris NMR
9'-O-Acetyl-7-deacetoxy-7-oxowilfortrine
Common Name: 9'-O-Acetyl-7-deacetoxy-7-oxowilfortrine
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C41H45NO20/c1-19(43)54-18-40-31(57-21(3)45)28(48)27-30(56-20(2)44)41(40)39(8,52)32(29(33(40)58-22(4)46)59-34(49)24-12-15-53-16-24)60-36(51)37(6,61-23(5)47)13-11-26-25(10-9-14-42-26)35(50)55-17-38(27,7)62-41/h9-10,12,14-16,27,29-33,52H,11,13,17-18H2,1-8H3/t27-,29+,30-,31-,32+,33+,37?,38+,39+,40-,41+/m1/s1
InChIKey: InChIKey=JZTWBTYJXJLQAY-WUMUXXSDSA-N
Formula: C41H45N1O20
Molecular Weight: 871.798
Exact Mass: 871.25349
NMR Solvent: CDCl3
MHz: 400 (1H), 100 (13C)
Calibration: TMS
NMR references: Luo Y., Zhou M., Ye Q., Pu Q., Zhang G. (2012). Dihydroagarofuran derivatives from the dried roots of Tripterygium wilfordii. J. Nat. Prod. 75, 98-102;
Species: Tripterygium wilfordii - Luo Y., Zhou M., Ye Q., Pu Q., Zhang G. (2012). Dihydroagarofuran derivatives from the dried roots of Tripterygium wilfordii. J. Nat. Prod. 75, 98-102;
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 5.65 | d | 3.5 |
| 2 | 5.17 | t | 3.1 |
| 3 | 4.95 | d | 2.8 |
| 5 | 6.65 | s | |
| 6 | 2.96 | s | |
| 8 | 5.47 | s | |
| 11 | 4.82 | d | 13.1 |
| 11 | 4.44 | 13.1 | |
| 12 | 1.63 | s | |
| 14 | 1.35 | s | |
| 15 | 5.78 | d | 12 |
| 15 | 3.79 | 12 | |
| 4' | 8.16 | dd | 7.9, 1.7 |
| 5' | 7.32 | dd | 7.9, 4.8 |
| 6' | 8.76 | dd | 4.8, 1.7 |
| 7' | 3.82 | ddd | 13.8, 10.2, 5.6 |
| 7' | 2.97 | ddd | 13.8, 10.1, 5.8 |
| 8' | 2.69 | ddd | 13.6, 10.2, 5.8 |
| 8' | 2.28 | ddd | 13.6, 10.1, 5.6 |
| 10' | 1.81 | s | |
| 4-OH | 4.66 | s | |
| 1-OAc | 2.16 | s | |
| 5-OAc | 2.21 | s | |
| 8-OAc | 2.03 | s | |
| 11-OAc | 1.99 | s | |
| 9'-OAc | 1.8 | s | |
| 2-OFuranosyl (H-2) | 7.8 | m | |
| 2-OFuranosyl (H-4) | 6.59 | d | 3.6, 1.2 |
| 2-OFuranosyl (H-5) | 7.31 | dd | 3.6, 1.2 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 70.2 |
| 2 | 69.5 |
| 3 | 77.7 |
| 4 | 70.3 |
| 5 | 73.8 |
| 6 | 62.2 |
| 7 | 195.5 |
| 8 | 79.4 |
| 9 | 52.5 |
| 10 | 94.9 |
| 11 | 60.2 |
| 12 | 24.1 |
| 13 | 86.3 |
| 14 | 18.1 |
| 15 | 69.9 |
| 2' | 162.1 |
| 3' | 125 |
| 4' | 138.3 |
| 5' | 121.3 |
| 6' | 152.5 |
| 7' | 30.9 |
| 8' | 37.9 |
| 9' | 81.5 |
| 10' | 22.2 |
| 11' | 171.2 |
| 12' | 167.4 |
| 1-OAc (CH3) | 20.4 |
| 5-OAc (CH3) | 21 |
| 8-OAc (CH3) | 20 |
| 11-OAc (CH3) | 20.2 |
| 9'-OAc (CH3) | 21.4 |
| 1-OAc (carbonyl) | 168 |
| 5-OAc (carbonyl) | 169.2 |
| 8-OAc (carbonyl) | 168.7 |
| 11-OAc (carbonyl) | 169.6 |
| 9'-OAc (carbonyl) | 168 |
| 2-OFuranoyl (C2) | 149 |
| 2-OFuranoyl (C3) | 118.7 |
| 2-OFuranoyl (C4) | 110.2 |
| 2-OFuranoyl (C5) | 143.3 |
| 2-OFuranoyl (C6) | 162.4 |
