Spektraris NMR
7-O-Benzoyl-5,7-dideacetylwilformine
Common Name: 7-O-Benzoyl-5,7-dideacetylwilformine
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C41H47NO17/c1-20-15-16-27-26(14-11-17-42-27)37(50)53-18-38(6)28-29(57-36(49)25-12-9-8-10-13-25)33(55-23(4)45)40(19-52-21(2)43)34(56-24(5)46)30(54-22(3)44)32(58-35(20)48)39(7,51)41(40,59-38)31(28)47/h8-14,17,20,28-34,47,51H,15-16,18-19H2,1-7H3/t20?,28-,29-,30+,31-,32+,33-,34+,38+,39+,40-,41+/m1/s1
InChIKey: InChIKey=NRZDJFJNSALFAL-AEBASKNGSA-N
Formula: C41H47N1O17
Molecular Weight: 825.80838
Exact Mass: 848.2736
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 | 5.77 | d | 3.5 |
| 2 | 5.5 | t | 3.1 |
| 3 | 5.14 | d | 2.7 |
| 5 | 5.32 | d | 3 |
| 6 | 2.46 | d | 4 |
| 7 | 5.52 | dd | 5.5, 4.2 |
| 8 | 5.38 | d | 5.7 |
| 11 | 5.43 | d | 13 |
| 11 | 4.47 | d | 13 |
| 12 | 1.99 | s | |
| 14 | 1.67 | s | |
| 15 | 5.87 | d | 12.4 |
| 15 | 3.74 | d | 12.4 |
| 4' | 8.36 | dd | 8, 1.7 |
| 5' | 7.29 | dd | 8, 4.7 |
| 6' | 8.77 | dd | 4.7, 1.7 |
| 7' | 4.08 | m | |
| 7' | 2.88 | m | |
| 8' | 2.35 | m | |
| 8' | 1.88 | m | |
| 9' | 2.36 | m | |
| 10' | 1.21 | d | 6.4 |
| 4-OH | 6.37 | s | |
| 1-OAc | 1.85 | s | |
| 2-OAc | 2.16 | s | |
| 8-OAc | 1.89 | s | |
| 11-OAc | 1.89 | s | |
| 7-OBenzoyl (ortho) | 8.03 | d | 7.2 |
| 7-OBenzoyl (meta) | 7.5 | t | 7.8 |
| 7-OBenzoyl (para) | 7.62 | d | 7.4 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 73.6 |
| 2 | 69.3 |
| 3 | 75.1 |
| 4 | 71.8 |
| 5 | 74.2 |
| 6 | 52.4 |
| 7 | 69.9 |
| 8 | 71.2 |
| 9 | 50.7 |
| 10 | 92.7 |
| 11 | 61.1 |
| 12 | 23.8 |
| 13 | 85.1 |
| 14 | 18.2 |
| 15 | 71.2 |
| 2' | 165.1 |
| 3' | 123.9 |
| 4' | 138.6 |
| 5' | 121.2 |
| 6' | 153.5 |
| 7' | 33 |
| 8' | 33.4 |
| 9' | 38.2 |
| 10' | 18.9 |
| 11' | 175.3 |
| 12' | 167.1 |
| 1-OAc (CH3) | 20.9 |
| 2-OAc (CH3) | 20.6 |
| 8-OAc (CH3) | 20.4 |
| 11-OAc (CH3) | 20.9 |
| 1-OAc (carbonyl) | 169.8 |
| 2-OAc (carbonyl) | 170 |
| 8-OAc (carbonyl) | 168.9 |
| 11-OAc (carbonyl) | 169.7 |
| 7-OBenzoyl (C1) | 129 |
| 7-OBenzoyl (C2) | 129.7 |
| 7-OBenzoyl (C3) | 128.8 |
| 7-OBenzoyl (C4) | 133.7 |
| 7-OBenzoyl (C5) | 128.8 |
| 7-OBenzoyl (C6) | 129.7 |
| 7-OBenzoyl (C7) | 165 |
