Spektraris NMR
9'-O-Acetylwilfortrine
Common Name: 9'-O-Acetylwilfortrine
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C43H49NO21/c1-20(45)56-19-42-34(60-23(4)48)30(58-21(2)46)29-32(59-22(3)47)43(42)41(9,54)33(31(35(42)61-24(5)49)62-36(51)26-13-16-55-17-26)63-38(53)39(7,64-25(6)50)14-12-28-27(11-10-15-44-28)37(52)57-18-40(29,8)65-43/h10-11,13,15-17,29-35,54H,12,14,18-19H2,1-9H3/t29-,30-,31+,32-,33+,34-,35+,39?,40+,41+,42-,43+/m1/s1
InChIKey: InChIKey=PTZIMWJGHWFYKG-OURLNJDISA-N
Formula: C43H49N1O21
Molecular Weight: 915.851
Exact Mass: 915.27971
NMR Solvent: CDCl3
MHz: 600 (1H), ? (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 | 5.54 | d | 4 |
| 2 | 5.18 | dd | 3.7, 2.3 |
| 3 | 4.93 | d | 2.2 |
| 5 | 6.9 | s | |
| 6 | 2.29 | d | 3.9 |
| 7 | 5.52 | dd | 5.9 |
| 8 | 5.2 | d | 13.5 |
| 11 | 5.15 | d | 13.5 |
| 11 | 4.47 | d | 13.5 |
| 12 | 1.56 | s | |
| 14 | 1.35 | s | |
| 15 | 5.6 | d | 12 |
| 15 | 3.8 | d | 12 |
| 4' | 8.14 | dd | 7.8, 1.6 |
| 5' | 7.32 | m | |
| 6' | 8.76 | dd | 4.8, 1.6 |
| 7' | 3.75 | m | |
| 7' | 2.96 | m | |
| 8' | 2.81 | m | |
| 8' | 2.27 | m | |
| 10' | 1.79 | s | |
| 4-OH | 4.22 | s | |
| 1-OAc | 1.78 | s | |
| 5-OAc | 2.17 | s | |
| 7-OAc | 2.16 | s | |
| 8-OAc | 1.93 | s | |
| 11-OAc | 2.26 | s | |
| 9'-OAc | 2.13 | s | |
| 2-OFuranosyl (H-2) | 7.75 | m | |
| 2-OFuranosyl (H-4) | 6.54 | m | |
| 2-OFuranosyl (H-5) | 7.31 | m |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 72.1 |
| 2 | 69.4 |
| 3 | 78.5 |
| 4 | 69.9 |
| 5 | 73.9 |
| 6 | 50.9 |
| 7 | 68.6 |
| 8 | 71.8 |
| 9 | 52.2 |
| 10 | 93.5 |
| 11 | 60.2 |
| 12 | 23.3 |
| 13 | 84.3 |
| 14 | 17.4 |
| 15 | 69.7 |
| 2' | 161.7 |
| 3' | 125.5 |
| 4' | 138.3 |
| 5' | 121.1 |
| 6' | 152.3 |
| 7' | 30.6 |
| 8' | 37.7 |
| 9' | 81.4 |
| 10' | 22.7 |
| 11' | 171.6 |
| 12' | 167.7 |
| 1-OAc (CH3) | 20.2 |
| 5-OAc (CH3) | 21.5 |
| 7-OAc (CH3) | 21.3 |
| 8-OAc (CH3) | 20.3 |
| 11-OAc (CH3) | 20.9 |
| 9'-OAc (CH3) | 21 |
| 1-OAc (carbonyl) | 168 |
| 5-OAc (carbonyl) | 169.8 |
| 7-OAc (carbonyl) | 168.2 |
| 8-OAc (carbonyl) | 168.6 |
| 11-OAc (carbonyl) | 170.2 |
| 9'-OAc (carbonyl) | 169.9 |
| 2-OFuranoyl (C2) | 149 |
| 2-OFuranoyl (C3) | 118.8 |
| 2-OFuranoyl (C4) | 110.2 |
| 2-OFuranoyl (C5) | 143.2 |
| 2-OFuranoyl (C6) | 162.2 |
