Spektraris NMR
2α,10ß,diacetoxy-5α-cinnamoyloxy-9α-hydroxy-3,11-cyclotax-4(20)-en-13-one
Common Name: 2α,10ß,diacetoxy-5α-cinnamoyloxy-9α-hydroxy-3,11-cyclotax-4(20)-en-13-one
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H42O8/c1-18-24(36)17-23-29(39-20(3)34)28-19(2)25(41-26(37)14-13-22-11-9-8-10-12-22)15-16-33(28,7)31(38)30(40-21(4)35)27(18)32(23,5)6/h8-14,18,23,25,27-31,38H,2,15-17H2,1,3-7H3/b14-13+/t18-,23+,25+,27?,28?,29?,30?,31+,33-/m1/s1
InChIKey: HQQOXIJTTBKQET-KKTAVLHRSA-N
Formula: C33H40O8
Molecular Weight: 564.2726
Exact Mass: 564.2726
NMR Solvent: CDCl3
MHz: 500/300 for H, 125 for C
Calibration: TMS
NMR references: Kiyota, H.
Shi, Q. W.
Oritani, T.
Li, L. Biosci. Biotechnol.Biochem. 2001, 65, 35
Species: T yunnanensis seeds from Yunnan Province, China
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 2.15 | m | |
| 2 | 6.09 | d | 5.2 |
| 5 | 5.64 | t | 9.4 |
| 6a | 2.15 | m | |
| 6b | 1.65 | m | |
| 7 | 1.1 | m | |
| 9 | 4.43 | dd | 4.1, 9.4 |
| 10 | 5.42 | d | 9.4 |
| 12 | 3.58 | q | 7.2 |
| 14a | 2.5 | br d | 19.8 |
| 14b | 2.6 | dd | 6, 19.8 |
| 16 | 1.55 | s | |
| 17 | 1.32 | s | |
| 18 | 1.24 | d | 7.2 |
| 19 | 1.34 | s | |
| 20a | 5.69 | br s | |
| 20b | 5.84 | br s | |
| 2-OAc | 2.08 | s | |
| 10-OAc | 2.17 | s | |
| 9-OH | 2.49 | d | 4.1 |
| 2' | 6.38 | d | 16.2 |
| 3' | 7.67 | d | 16.2 |
| 5' | 7.57 | m | |
| 6' | 7.39 | m |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 48.6 |
| 2 | 77.2 |
| 3 | 66.6 |
| 4 | 143.3 |
| 5 | 77.3 |
| 6 | 27.1 |
| 7 | 60.5 |
| 8 | 46 |
| 9 | 83.5 |
| 10 | 85.1 |
| 11 | 46.5 |
| 12 | 52.9 |
| 13 | 212.6 |
| 14 | 39.7 |
| 15 | 58.5 |
| 16 | 29.9 |
| 17 | 26.9 |
| 18 | 16.6 |
| 19 | 27.5 |
| 20 | 128.8 |
Copyright © 2024
The Spektraris NMR database is developed and hosted by the Lange laboratory at WSU. CAS Registry Number is a Registered Trademark of the American Chemical Society.