Spektraris NMR
9-O-trans-Cinnamoyl-9-debenzoylregelidine
Common Name: 9-O-trans-Cinnamoyl-9-debenzoylregelidine
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H39NO8/c1-34(2)27-22-29(43-30(39)18-17-24-12-7-5-8-13-24)36(4)28(44-32(40)25-14-9-6-10-15-25)19-20-35(3,42)37(36,46-34)31(27)45-33(41)26-16-11-21-38-23-26/h5-18,21,23,27-29,31,42H,19-20,22H2,1-4H3/b18-17+/t27-,28+,29+,31-,35+,36+,37+/m1/s1
InChIKey: InChIKey=WQWQXHJOHCKMLS-APSUIMNOSA-N
Formula: C37H39N1O8
Molecular Weight: 625.70746
Exact Mass: 625.267567
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 | 5.67 | ||
| 2a | 2.02 | m | |
| 2b | 1.79 | m | |
| 3a | 2.04 | m | |
| 3b | 1.64 | m | |
| 6 | 5.7 | s | |
| 7 | 2.36 | m | |
| 8a | 2.56 | ddd | 10.4, 7, 3.3 |
| 8b | 2.27 | dd | 16.4, 3 |
| 9 | 4.97 | d | 6.8 |
| 13 | 1.54 | s | |
| 14 | 1.39 | s | |
| 15 | 1.56 | s | |
| 4-OH | 3.05 | s | |
| 1-OBenzoyl (ortho) | 7.76 | d | 7.2 |
| 1-OBenzoyl (meta) | 7.44 | m | |
| 1-OBenzoyl (para) | 7.46 | m | |
| 6-O-Nicotinoyl (H-2) | 9.39 | s | |
| 6-O-Nicotinoyl (H-4) | 8.52 | d | 8 |
| 6-O-Nicotinoyl (H-5) | 7.42 | m | |
| 6-O-Nicotinoyl (H-6) | 8.81 | s | |
| 9-O-trans-Cinnamoyl (H-2) | 7.38 | m | |
| 9-O-trans-Cinnamoyl (H-3) | 7.29 | t | 8 |
| 9-O-trans-Cinnamoyl (H-4) | 7.36 | m | |
| 9-O-trans-Cinnamoyl (H-5) | 7.29 | t | 8 |
| 9-O-trans-Cinnamoyl (H-6) | 7.38 | m | |
| 9-O-trans-Cinnamoyl (H-alpha) | 6.23 | d | 16 |
| 9-O-trans-Cinnamoyl (H-beta) | 7.32 | d | 16 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 72.8 |
| 2 | 23.7 |
| 3 | 38.9 |
| 4 | 70.7 |
| 5 | 91.6 |
| 6 | 80.9 |
| 7 | 49.1 |
| 8 | 31.9 |
| 9 | 72.9 |
| 10 | 51.7 |
| 11 | 84.4 |
| 12 | 20 |
| 13 | 25.8 |
| 14 | 23.9 |
| 15 | 29.8 |
| 1-OBenzoyl (C-1) | 130.3 |
| 1-OBenzoyl (C-2) | 129.3 |
| 1-OBenzoyl (C-3) | 128.2 |
| 1-OBenzoyl (C-4) | 132.8 |
| 1-OBenzoyl (C-5) | 128.2 |
| 1-OBenzoyl (C-6) | 129.3 |
| 1-OBenzoyl (C-7) | 165.7 |
| 6-O-Nicotinoyl (C-2) | 151.6 |
| 6-O-Nicotinoyl (C-3) | 125.8 |
| 6-O-Nicotinoyl (C-4) | 137.6 |
| 6-O-Nicotinoyl (C-5) | 123.5 |
| 6-O-Nicotinoyl (C-6) | 153.8 |
| 6-O-Nicotinoyl (C-7) | 164.9 |
| 9-O-trans-Cinnamoyl (C-1) | 134.4 |
| 9-O-trans-Cinnamoyl (C-2) | 128.7 |
| 9-O-trans-Cinnamoyl (C-3) | 128.1 |
| 9-O-trans-Cinnamoyl (C-4) | 130.2 |
| 9-O-trans-Cinnamoyl (C-5) | 128.1 |
| 9-O-trans-Cinnamoyl (C-6) | 128.7 |
| 9-O-trans-Cinnamoyl (C-7) | 165.8 |
| 9-O-trans-Cinnamoyl (C-alpha) | 117.7 |
| 9-O-trans-Cinnamoyl (C-beta) | 145.3 |
