Spektraris NMR
Taxchinin B
Common Name: Taxchinin B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C44H50O14/c1-24-31(56-34(49)20-19-29-15-11-9-12-16-29)22-43(41(6,7)51)35(24)36(57-40(50)30-17-13-10-14-18-30)38(54-26(3)46)42(8)32(53-25(2)45)21-33-44(23-52-33,58-28(5)48)37(42)39(43)55-27(4)47/h9-20,31-33,36-39,51H,21-23H2,1-8H3/b20-19+/t31-,32?,33+,36?,37-,38?,39?,42+,43-,44?/m0/s1
InChIKey: CDOYUNMEWKKPNW-LUOJZCNVSA-N
Formula: C44H50O14
Molecular Weight: 802.3246
Exact Mass: 802.3227
NMR Solvent: CH2Cl2
MHz: 400 (1H); 100 (13C)
Calibration: TMS
NMR references: Kaoru Fuji, Kiyoshi Tanaka, Bo Li, Tetsuro Shingu, Handong Sun, and Tooru Taga. Novel Diterpenoids from Taxus Chinensis. Journal of Natural Products 1993 56 (9), 1520-1531. DOI: 10.1021/np50099a010
Species: Taxus chinensis leaves and stems- collected November 1990 at Yunnan, China.
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 6.18 | d | 7.9 |
| 3 | 3.04 | d | 7.8 |
| 5 | 5.01 | d | 7.6 |
| 6α | 2.6 | m | |
| 6β | 1.91 | dd | 8.3, 15.4 |
| 7 | 5.62 | t | 8.3 |
| 9 | 6.22 | d | 10.9 |
| 10 | 6.62 | d | 10.9 |
| 13 | 5.64 | t | 6.7 |
| 14α | 2.46 | m | |
| 16 | 1.23 | s | |
| 17 | 1.21 | s | |
| 18 | 2.02 | d | 1.8 |
| 19 | 1.68 | s | |
| 20α | 4.4 | d | 7.7 |
| 20β | 4.5 | d | 7.7 |
| CHα=CHβ | 6.47 | d | 16 |
| CHα=CHβ | 7.8 | d | 16 |
| 15-OH | 2.72 | s | |
| Ph-H | 7.87 | d | 7.3 |
| Ph-H | 7.43 | m | |
| Ph-H | 7.56 | m | |
| 2-AcO | 2.01 | s | |
| 4-AcO | 2.01 | s | |
| 7-AcO | 2.1 | s | |
| 9-AcO | 1.76 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 68.2 |
| 2 | 67.9 |
| 3 | 44.7 |
| 4 | 79.4 |
| 5 | 84.7 |
| 6 | 34.8 |
| 7 | 70.6 |
| 8 | 43.7 |
| 9 | 76.4 |
| 10 | 67.6 |
| 11 | 135.9 |
| 12 | 148.1 |
| 13 | 79.1 |
| 14 | 37.3 |
| 15 | 75.6 |
| 16 | 27.7 |
| 17 | 25.4 |
| 18 | 12.1 |
| 19 | 12.5 |
| 20 | 74.7 |
