Spektraris NMR
7α-(1',1',3',3'-Tetramethyl-1',3'-dihydroisoindol-2'-yloxyl)-13β,15-dihydroxy-abietan-8(14)-enoic acid
Common Name: 7α-(1',1',3',3'-Tetramethyl-1',3'-dihydroisoindol-2'-yloxyl)-13β,15-dihydroxy-abietan-8(14)-enoic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H47NO5/c1-27(2)22-12-9-10-13-23(22)28(3,4)33(27)38-24-18-25-30(7,15-11-16-31(25,8)26(34)35)21-14-17-32(37,19-20(21)24)29(5,6)36/h9-10,12-13,19,21,24-25,36-37H,11,14-18H2,1-8H3,(H,34,35)/t21?,24-,25-,30-,31-,32-/m1/s1
InChIKey: InChIKey=KEPGWXMBQGLGIY-AIBSVWGNSA-N
Formula: C32H47N1O5
Molecular Weight: 525.720532
Exact Mass: 525.345424
NMR Solvent: C6D6
MHz:
Calibration:
NMR references: 13C - Gimenez-Arnau, E., Haberkom, L., Grossi, L., Lepoittevin, J.P. Tetrahedron (2008) 64, 5680-91
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Abietanes; 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 |
| 2 (CH2) | 18.2 |
| 3 (CH2) | 36.9 |
| 4 (C) | 47.2 |
| 5 (CH) | 43.4 |
| 6 (CH2) | 31 |
| 7 (CH) | 84.5 |
| 8 (C) | 142 |
| 9 (CH) | 47.1 |
| 10 (C) | 38.2 |
| 11 (CH2) | 17.5 |
| 12 (CH2) | 29.2 |
| 13 (C) | 74.1 |
| 14 (CH) | 129.9 |
| 15 (C) | 73.7 |
| 16 (CH3) | 25.2 |
| 17 (CH3) | 24.9 |
| 18 (C) | 184.5 |
| 19 (CH3) | 16.8 |
| 20 (CH3) | 14.2 |
| 1' (C) | 67.9 |
| 3' (C) | 68.3 |
| 4' (CH) | 121.8 |
| 5' (CH) | 127.7 |
| 6' (CH) | 127.7 |
| 7' (CH) | 121.9 |
| 8' (CH3) | 30.6 |
| 9' (CH3) | 25.8 |
| 10' (CH3) | 31.5 |
| 11' (CH3) | 25.8 |
| 3'a (C) | 145.7 |
| 7'a (C) | 145.7 |
