Spektraris NMR
15β-Ethoxy-14-hydroajugapitin
Common Name: 15β-Ethoxy-14-hydroajugapitin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H48O11/c1-8-16(3)27(35)42-26-21(34)13-22-29(7,23-11-20-12-25(36-9-2)41-28(20)40-23)17(4)10-24(39-19(6)33)30(22,14-37-18(5)32)31(26)15-38-31/h16-17,20-26,28,34H,8-15H2,1-7H3/t16?,17-,20+,21-,22-,23+,24+,25-,26+,28-,29+,30+,31-/m1/s1
InChIKey: InChIKey=BYEWAYHTOJPYKI-YRXZADRNSA-N
Formula: C31H48O11
Molecular Weight: 596.707423
Exact Mass: 596.319662
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Beauchamp, P.S., Bottini, A.T., Caselles, M.C., Dev, V., Hope, H., Larter, M., Lee, G., Mathela, C.S., Melkani, A.B., Millar, P.D., Miyatake, M., Pant, A.K., Raffel, R.J., Sharma, V.K., Wyatt, D. Phytochemistry (1996) 43, 827-34
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Clerodanes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (CH2) | 30.3 |
| 2 (CH) | 71.8 |
| 3 (CH) | 72.3 |
| 4 (C) | 62.8 |
| 5 (C) | 45.6 |
| 6 (CH) | 71.3 |
| 7 (CH2) | 33.1 |
| 8 (CH) | 36.1 |
| 9 (C) | 40 |
| 10 (CH) | 43.3 |
| 11 (CH) | 83.2 |
| 12 (CH2) | 32.6 |
| 13 (CH) | 40.6 |
| 14 (CH2) | 39.5 |
| 15 (CH) | 103.8 |
| 16 (CH) | 109.1 |
| 17 (CH3) | 16.3 |
| 18 (CH2) | 42.4 |
| 19 (CH2) | 61.5 |
| 20 (CH3) | 14 |
| 3a (C) | 175.7 |
| 3b (CH) | 41.1 |
| 3c (CH2) | 26.7 |
| 3d (CH3) | 11.2 |
| 3ba (CH3) | 16.3 |
| 6a (C) | 171 |
| 6b (CH3) | 21.1 |
| 15a (CH2) | 63.1 |
| 15b (CH3) | 15.1 |
| 19a (C) | 170.1 |
| 19b (CH3) | 21 |
