Spektraris NMR
(5beta,9alpha,10alpha,13S)-19-[(3,4-Dihydroxy-trans-cinnamoyl)oxy]labd-8(20)-en-15-oic acid
![(5beta,9alpha,10alpha,13S)-19-[(3,4-Dihydroxy-trans-cinnamoyl)oxy]labd-8(20)-en-15-oic acid](/nmr/static/nmr/svg/6025.svg)
Common Name: (5beta,9alpha,10alpha,13S)-19-[(3,4-Dihydroxy-trans-cinnamoyl)oxy]labd-8(20)-en-15-oic acid
Synonyms: (5beta,9alpha,10alpha,13S)-19-[(3,4-Dihydroxy-trans-cinnamoyl)oxy]labd-8(20)-en-15-oic acid
CAS Registry Number:
InChI: InChI=1S/C29H40O6/c1-19(16-26(32)33)6-10-22-20(2)7-12-25-28(3,14-5-15-29(22,25)4)18-35-27(34)13-9-21-8-11-23(30)24(31)17-21/h8-9,11,13,17,19,22,25,30-31H,2,5-7,10,12,14-16,18H2,1,3-4H3,(H,32,33)/b13-9+/t19-,22+,25+,28+,29-/m0/s1
InChIKey: InChIKey=OGSUKCAEIRKSMH-NVVSKEKZSA-N
Formula: C29H40O6
Molecular Weight: 484.625401
Exact Mass: 484.282489
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Mambu, L., Grellier, P., Florent, L., Joyeau, R., Ramanitrahasimbola, D., Rasoanaivo, P., Frappier, F. Phytochemistry (2006) 67, 444-51
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Labdanes; 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) | 39.8 |
| 2 (CH2) | 19.7 |
| 3 (CH2) | 37.2 |
| 4 (C) | 38.3 |
| 5 (CH) | 50.8 |
| 6 (CH2) | 25.6 |
| 7 (CH2) | 39.2 |
| 8 (C) | 149.6 |
| 9 (CH) | 58.4 |
| 10 (C) | 40.6 |
| 11 (CH2) | 22 |
| 12 (CH2) | 36.9 |
| 13 (CH) | 32.1 |
| 14 (CH2) | 43.3 |
| 15 (C) | 177.6 |
| 16 (CH3) | 20 |
| 17 (CH2) | 107.2 |
| 18 (CH2) | 73.7 |
| 19 (CH3) | 18 |
| 20 (CH3) | 15.4 |
| 18b (C) | 169.3 |
| 18c (CH) | 115 |
| 18d (CH) | 146.9 |
| 18e (C) | 127.7 |
| 18f (CH) | 115.2 |
| 18g (C) | 147 |
| 18h (C) | 149.5 |
| 18i (CH) | 116.5 |
| 18j (CH) | 123 |
