Spektraris NMR
9'-O-Furanoylwilfordine
Common Name: 9'-O-Furanoylwilfordine
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H51NO21/c1-24(50)61-23-47-38(65-27(4)53)34(63-25(2)51)33-36(64-26(3)52)48(47)46(8,59)37(35(39(47)66-28(5)54)67-40(55)29-13-10-9-11-14-29)68-43(58)44(6,69-41(56)30-17-20-60-21-30)18-16-32-31(15-12-19-49-32)42(57)62-22-45(33,7)70-48/h9-15,17,19-21,33-39,59H,16,18,22-23H2,1-8H3/t33-,34-,35+,36-,37+,38-,39+,44?,45+,46+,47-,48+/m1/s1
InChIKey: InChIKey=RUOCMZOULQONMB-CSQIADDDSA-N
Formula: C48H51N1O21
Molecular Weight: 977.922
Exact Mass: 977.29536
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 | 5.62 | d | 4.1 |
| 2 | 5.46 | m | |
| 3 | 5.05 | d | 2.2 |
| 5 | 6.9 | s | |
| 6 | 2.27 | m | |
| 7 | 5.51 | dd | 5.9, 4 |
| 8 | 5.2 | d | 6 |
| 11 | 5.47 | d | 13.4 |
| 11 | 4.28 | d | 13.4 |
| 12 | 1.59 | s | |
| 14 | 1.16 | s | |
| 15 | 5.59 | d | 12.1 |
| 15 | 3.75 | d | 12.1 |
| 4' | 8.11 | dd | 7.9, 1.7 |
| 5' | 7.33 | dd | 7.9, 4.8 |
| 6' | 8.81 | dd | 4.8, 1.8 |
| 7' | 3.76 | dd | 12, 7 |
| 7' | 2.98 | m | |
| 8' | 3 | m | |
| 8' | 2.35 | m | |
| 10' | 1.84 | s | |
| 4-OH | 4.14 | s | |
| 1-OAc | 1.9 | s | |
| 5-OAc | 2.16 | s | |
| 7-OAc | 1.69 | s | |
| 8-OAc | 2.12 | s | |
| 11-OAc | 2.26 | s | |
| 2-OBenzoyl (ortho) | 7.72 | d | 7.2 |
| 2-OBenzoyl (meta) | 7.34 | d | 7.2 |
| 2-OBenzoyl (para) | 7.5 | m | |
| 9'-OFuranoyl (H-2) | 8.31 | m | |
| 9'-OFuranoyl (H-4) | 6.89 | m | |
| 9'-OFuranoyl (H-5) | 7.49 | m |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 72 |
| 2 | 69.5 |
| 3 | 78.2 |
| 4 | 69.7 |
| 5 | 73.7 |
| 6 | 50.9 |
| 7 | 68.4 |
| 8 | 71.8 |
| 9 | 52.2 |
| 10 | 93.4 |
| 11 | 60.6 |
| 12 | 23.5 |
| 13 | 84.2 |
| 14 | 17.4 |
| 15 | 69.3 |
| 2' | 161.8 |
| 3' | 125.8 |
| 4' | 138.3 |
| 5' | 120.9 |
| 6' | 152.3 |
| 7' | 30.6 |
| 8' | 37.8 |
| 9' | 81.7 |
| 10' | 23.1 |
| 11' | 171.7 |
| 12' | 167.9 |
| 1-OAc (CH3) | 20.3 |
| 5-OAc (CH3) | 21.5 |
| 7-OAc (CH3) | 20.2 |
| 8-OAc (CH3) | 21.2 |
| 11-OAc (CH3) | 21 |
| 1-OAc (carbonyl) | 168.6 |
| 5-OAc (carbonyl) | 169.9 |
| 7-OAc (carbonyl) | 167.9 |
| 8-OAc (carbonyl) | 169.8 |
| 11-OAc (carbonyl) | 170.7 |
| 2-OBenzoyl (C1) | 129.8 |
| 2-OBenzoyl (C2) | 130.3 |
| 2-OBenzoyl (C3) | 128.1 |
| 2-OBenzoyl (C4) | 133 |
| 2-OBenzoyl (C5) | 128.1 |
| 2-OBenzoyl (C6) | 130.3 |
| 2-OBenzoyl (C7) | 165.6 |
| 2-OFuranoyl (C2) | 148.6 |
| 2-OFuranoyl (C3) | 118.6 |
| 2-OFuranoyl (C4) | 109.9 |
| 2-OFuranoyl (C5) | 144.1 |
| 2-OFuranoyl (C6) | 160.6 |
