Spektraris NMR
3-O-(4-Hydroxy-3-methoxybenzoyl)ceanothic Acid
Common Name: 3-O-(4-Hydroxy-3-methoxybenzoyl)ceanothic Acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H52O8/c1-20(2)22-13-16-38(33(43)44)18-17-35(5)23(28(22)38)10-12-27-36(35,6)15-14-26-34(3,4)30(29(31(40)41)37(26,27)7)46-32(42)21-9-11-24(39)25(19-21)45-8/h9,11,19,22-23,26-30,39H,1,10,12-18H2,2-8H3,(H,40,41)(H,43,44)/t22-,23+,26-,27-,28+,29+,30-,35+,36+,37-,38-/m0/s1
InChIKey: InChIKey=MQPOOTZZZKJBBJ-LJGZSNSNSA-N
Formula: C38H52O8
Molecular Weight: 636.816123
Exact Mass: 636.366219
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Suksamrarn, S., Panseeta, P., Kunchanawatta, S., Distaporn, T., Ruktasing, S., Suksamrarn, A. Chem Pharm Bull (2006) 54, 535-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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 (C) | 176.8 |
| 2 (CH) | 64.3 |
| 3 (CH) | 86 |
| 4 (C) | 43.8 |
| 5 (CH) | 56.9 |
| 6 (CH2) | 18.8 |
| 7 (CH2) | 34.6 |
| 8 (C) | 43.5 |
| 9 (CH) | 45.4 |
| 10 (C) | 49.6 |
| 11 (CH2) | 24.2 |
| 12 (CH2) | 26.3 |
| 13 (CH) | 39.1 |
| 14 (C) | 42.2 |
| 15 (CH2) | 30.5 |
| 16 (CH2) | 32.9 |
| 17 (C) | 56.6 |
| 18 (CH) | 49.6 |
| 19 (CH) | 47.6 |
| 20 (C) | 151.1 |
| 21 (CH2) | 31.3 |
| 22 (CH2) | 37.6 |
| 23 (CH3) | 30.7 |
| 24 (CH3) | 20.3 |
| 25 (CH3) | 18.5 |
| 26 (CH3) | 17.1 |
| 27 (CH3) | 15 |
| 28 (C) | 179 |
| 29 (CH2) | 109.8 |
| 30 (CH3) | 19.7 |
| 3a (C) | 166.3 |
| 3b (C) | 121.9 |
| 3c (CH) | 116.4 |
| 3d (C) | 148.5 |
| 3e (C) | 153.4 |
| 3f (CH) | 113.5 |
| 3g (CH) | 124.6 |
| 3da (CH3) | 55.8 |
