Spektraris NMR
Taxchinin E
Common Name: Taxchinin E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H48O12/c1-23-30(46)21-32(50-25(3)43)41(8)35(23)37(51-26(4)44)42(40(6,7)49)22-31(53-33(47)20-19-28-15-11-9-12-16-28)24(2)34(42)36(38(41)52-27(5)45)54-39(48)29-17-13-10-14-18-29/h9-20,30-32,35-38,46,49H,1,21-22H2,2-8H3/b20-19+/t30-,31-,32?,35-,36?,37?,38?,41+,42-/m0/s1
InChIKey: GYHMHLLTYRDKBW-QRNLDSFCSA-N
Formula: C42H48O12
Molecular Weight: 744.8214
Exact Mass: 744.3949
NMR Solvent: CHCl3
MHz: 500 (1H); 125 (13C)
Calibration: TMS
NMR references: Kaoru Fuji, Kiyoshi Tanaka, Bo Li, Tetsuro Shingu, Toshio Yokoi, Hangdong Sun, Tooru Taga. Structures of nine new diterpenoids from Taxus chinensis. Tetrahedron, Volume 51, Issue 37, 1995, Pages 10175-10188. ISSN 0040-4020. https://doi.org/10.1016/0040-4020(95)00607-A.
Species: Taxus chinensis leaves and stems
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2a | 2.35 | dd | 14.2, 9 |
| 2b | 1.45 | d | 14.2 |
| 3 | 2.71 | d | 9 |
| 5 | 5.54 | t | 3.7 |
| 6a | 1.92 | dd | 14.5, 3.7 |
| 6b | 2.02 | m | |
| 7 | 5.62 | dd | 11.3, 5.2 |
| 9 | 5.93 | d | 10.6 |
| 10 | 6.4 | brd | 10.6 |
| 13 | 5.42 | t | 7.3 |
| 14a | 1.19 | dd | 14, 8 |
| 14b | 2.48 | dd | 14, 7.3 |
| 16 | 1.31 | s | |
| 17 | 1.12 | s | |
| 18 | 2.08 | s | |
| 19 | 0.92 | s | |
| 20a | 5.35 | s | |
| 20b | 4.93 | s | |
| 2' | 6.39 | d | 16 |
| 3' | 7.39 | m | |
| 3'-Ph | 7.51 | m | |
| 7-AcO | 2.01 | s | |
| 9-AcO | 1.98 | s | |
| 11-AcO | 1.97 | s | |
| 13-AcO | 1.53 | s | |
| 15-OH | 2.6 | brs |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 55.2 |
| 2 | 29.2 |
| 3 | 4.1 |
| 4 | 145.2 |
| 5 | 74.1 |
| 6 | 32.8 |
| 7 | 70 |
| 8 | 44.6 |
| 9 | 77.3 |
| 10 | 68.8 |
| 11 | 134.4 |
| 12 | 148 |
| 13 | 79.4 |
| 14 | 45 |
| 15 | 75.6 |
| 16 | 26.7 |
| 17 | 27.1 |
| 18 | 11.8 |
| 19 | 16.8 |
| 20 | 114.9 |
| 2' | 118.2 |
| 3' | 145.1 |
