Spektraris NMR
brevifoliol
Common Name: brevifoliol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H40O9/c1-16-21-14-31(29(5,6)37)15-23(35)17(2)25(31)26(40-28(36)20-11-9-8-10-12-20)27(39-19(4)33)30(21,7)24(13-22(16)34)38-18(3)32/h8-12,21-24,26-27,34-35,37H,1,13-15H2,2-7H3/t21-,22+,23+,24?,26?,27?,30+,31+/m1/s1
InChIKey: VWGCDYGRSUJYGJ-YKIVEKCZSA-N
Formula: C31H40O9
Molecular Weight: 556.6452
Exact Mass: 556.2672
NMR Solvent: CD2Cl2
MHz: 400 MHz (H), 75 MHz (C)
Calibration: TMS
NMR references: Balza, F.
Tachibana, S.
Barrios, H.
Towers, G. H. N. Phytochemistry 1991, 30, 1613. Structure Revision in Chu, A.
Furlan, M.
Davin, L. B.
Zajicek, J.
Towers, G. H. N.
Soucy-Breau, C. M.
Rettig, S. J.
Croteau, R.
Lewis, N. G. Phytochemistry 1994, 36, 975.
Species: Needles of T. brevifolia collected in November 1989 near Nelson, British Columbia
Notes: NMR data is based off incorrect structure
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2a | 1.5 | d | |
| 2b | 2.36 | dd | |
| 3 | 2.77 | br d | |
| 5 | 4.43 | br s | |
| 6a | 1.8 | m | |
| 6b | 2 | ||
| 7 | 5.57 | dd | |
| 9 | 6.05 | d | |
| 10 | 6.53 | d | |
| 13 | 4.38 | br t | |
| 14a | 1.3 | dd | |
| 14b | 2.46 | dd | |
| 16 | 1.05 | s | |
| 17 | 1.35 | s | |
| 18 | 1.74 | s | |
| 19 | 0.9 | s | |
| 20a | 4.82 | br s | |
| 20b | 5.18 | br s | |
| OAc | 2.07 | s | |
| OAc | 2.01 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 76.1 |
| 2 | 29.5 |
| 3 | 38.3 |
| 4 | 151.8 |
| 5 | 72.8 |
| 6 | 36.5 |
| 7 | 70.3 |
| 8 | 62.9 |
| 9 | 77.6 |
| 10 | 70.8 |
| 11 | 149.8 |
| 12 | 134.4 |
| 13 | 77.4 |
| 14 | 47.6 |
| 15 | 45.4 |
| 16 | 27.2 |
| 17 | 25 |
| 18 | 20.9 |
| 19 | 13 |
| 20 | 112 |
