Spektraris NMR
ent-18-E-Caffeoyloxy-7b-hydroxy-3-cleroden-15-oic acid
Common Name: ent-18-E-Caffeoyloxy-7b-hydroxy-3-cleroden-15-oic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H40O7/c1-18(14-26(33)34)12-13-28(3)19(2)24(32)16-29(4)21(6-5-7-25(28)29)17-36-27(35)11-9-20-8-10-22(30)23(31)15-20/h6,8-11,15,18-19,24-25,30-32H,5,7,12-14,16-17H2,1-4H3,(H,33,34)/b11-9+/t18-,19+,24+,25+,28-,29-/m0/s1
InChIKey: InChIKey=WBXJTEOASUIUIA-QZEJUCPHSA-N
Formula: C29H40O7
Molecular Weight: 500.624806
Exact Mass: 500.277404
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 : 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) | 18.8 |
| 2 (CH2) | 27.5 |
| 3 (CH) | 126.4 |
| 4 (C) | 145.1 |
| 5 (C) | 38.6 |
| 6 (CH2) | 43.6 |
| 7 (CH) | 74 |
| 8 (CH) | 40.6 |
| 9 (C) | 39.2 |
| 10 (CH) | 47.8 |
| 11 (CH2) | 37.8 |
| 12 (CH2) | 30.7 |
| 13 (CH) | 32.2 |
| 14 (CH2) | 42.7 |
| 15 (C) | 177.1 |
| 16 (CH3) | 20.3 |
| 17 (CH3) | 13 |
| 18 (CH2) | 66 |
| 19 (CH3) | 23.7 |
| 20 (CH3) | 20.6 |
| 18a (C) | 169.1 |
| 18b (CH) | 115.4 |
| 18c (CH) | 146.8 |
| 18d (C) | 127.5 |
| 18e (CH) | 115.2 |
| 18f (C) | 146.8 |
| 18g (C) | 149.6 |
| 18h (CH) | 116.5 |
| 18i (CH) | 122.9 |
