Spektraris NMR
7α-(1',1',3',3'-Tetramethyl-1',3'-dihydroisoindol-2'-yloxyl)-13α,15-dihydroxy-abietan-8(14)-enoic acid
Common Name: 7α-(1',1',3',3'-Tetramethyl-1',3'-dihydroisoindol-2'-yloxyl)-13α,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-UXERZYOSSA-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) | 38.6 |
| 2 (CH2) | 18.4 |
| 3 (CH2) | 36.9 |
| 4 (C) | 47.4 |
| 5 (CH) | 43.5 |
| 6 (CH2) | 31.7 |
| 7 (CH) | 85.6 |
| 8 (C) | 141.8 |
| 9 (CH) | 45.5 |
| 10 (C) | 39.9 |
| 11 (CH2) | 17.7 |
| 12 (CH2) | 29.4 |
| 13 (C) | 73.8 |
| 14 (CH) | 128.3 |
| 15 (C) | 74.2 |
| 16 (CH3) | 24.9 |
| 17 (CH3) | 24.7 |
| 18 (C) | 184.4 |
| 19 (CH3) | 16.6 |
| 20 (CH3) | 15.7 |
| 1' (C) | 67.7 |
| 3' (C) | 68.2 |
| 4' (CH) | 121.7 |
| 5' (CH) | 127.5 |
| 6' (CH) | 127.5 |
| 7' (CH) | 122 |
| 8' (CH3) | 30.3 |
| 9' (CH3) | 25.4 |
| 10' (CH3) | 30.7 |
| 11' (CH3) | 25.6 |
| 3'a (C) | 145 |
| 7'a (C) | 145 |
