Spektraris NMR
(3β,18α)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-23-hydroxyolean-12-en-28-oic acid
![(3β,18α)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-23-hydroxyolean-12-en-28-oic acid](/nmr/static/nmr/svg/3649.svg)
Common Name: (3β,18α)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-23-hydroxyolean-12-en-28-oic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H54O7/c1-34(2)17-19-39(33(44)45)20-18-37(5)25(26(39)22-34)9-11-30-35(3)15-14-31(36(4,23-40)29(35)13-16-38(30,37)6)46-32(43)12-8-24-7-10-27(41)28(42)21-24/h7-10,12,21,26,29-31,40-42H,11,13-20,22-23H2,1-6H3,(H,44,45)/b12-8+/t26-,29-,30-,31+,35+,36+,37-,38-,39+/m1/s1
InChIKey: InChIKey=DYNMMAFSXUQKOH-QPLVNVOKSA-N
Formula: C39H54O7
Molecular Weight: 634.843335
Exact Mass: 634.386954
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Pan, H.F., Lundgren, L.N., Andersson, R. Phytochemistry (1994) 37, 795-9
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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) | 38.8 |
| 2 (CH2) | 23.9 |
| 3 (CH) | 74.8 |
| 4 (C) | 42.7 |
| 5 (CH) | 47.4 |
| 6 (CH2) | 18.4 |
| 7 (CH2) | 33.1 |
| 8 (C) | 40.1 |
| 9 (CH) | 48.4 |
| 10 (C) | 37.4 |
| 11 (CH2) | 24.2 |
| 12 (CH) | 122.9 |
| 13 (C) | 145 |
| 14 (C) | 42.6 |
| 15 (CH2) | 28.5 |
| 16 (CH2) | 23.8 |
| 17 (C) | 46.8 |
| 18 (CH) | 42.3 |
| 19 (CH2) | 46.9 |
| 20 (C) | 31.3 |
| 21 (CH2) | 34.5 |
| 22 (CH2) | 33.4 |
| 23 (CH2) | 64.4 |
| 24 (CH3) | 13.8 |
| 25 (CH3) | 16.3 |
| 26 (CH3) | 17.7 |
| 27 (CH3) | 26.3 |
| 28 (C) | 179.2 |
| 29 (CH3) | 33.4 |
| 30 (CH3) | 23.9 |
| 3a (C) | 167.5 |
| 3b (CH) | 115.9 |
| 3c (CH) | 145.5 |
| 3d (C) | 127.5 |
| 3e (CH) | 115.2 |
| 3f (C) | 146.4 |
| 3g (C) | 148.9 |
| 3h (CH) | 116.4 |
| 3i (CH) | 122.4 |
