Spektraris NMR
Triacetyl-benzoyl-hydroxycheira
Common Name: Triacetyl-benzoyl-hydroxycheira
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H40O11/c1-17-15-33(39)24(25(17)41-19(3)35)27(42-20(4)36)32(16-40-18(2)34)23(43-28(37)21-11-9-8-10-12-21)14-13-22-26(32)31(7,29(33)38)44-30(22,5)6/h8-14,17,22-27,39H,15-16H2,1-7H3/t17-,22-,23+,24+,25-,26-,27+,31-,32+,33+/m0/s1
InChIKey: InChIKey=ZVKOYCRXRKIGIP-JVQHIIJCSA-N
Formula: C33H40O11
Molecular Weight: 612.665369
Exact Mass: 612.257062
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Ahmad, V.U., Hussain, H., Jassbi, A.R., Hussain, J., Bukhari, I.A., Yasin, A., Aziz, N., Choudhary, M.I. J Nat Prod (2003) 66, 1221-4
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Myrsinanes; 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) | 46.1 |
| 2 (CH) | 35.7 |
| 3 (CH) | 78.5 |
| 4 (CH) | 49.7 |
| 5 (CH) | 68.5 |
| 6 (C) | 47.1 |
| 7 (CH) | 68.8 |
| 8 (CH) | 126.3 |
| 9 (CH) | 128.7 |
| 10 (C) | 79.3 |
| 11 (CH) | 47.4 |
| 12 (CH) | 41.9 |
| 13 (C) | 83.6 |
| 14 (C) | 205.4 |
| 15 (C) | 85.4 |
| 16 (CH3) | 14.6 |
| 17 (CH2) | 61.2 |
| 18 (CH3) | 29.5 |
| 19 (CH3) | 24.5 |
| 20 (CH3) | 24.7 |
| 3a (C) | 170.3 |
| 3b (CH3) | 21.2 |
| 5a (C) | 170.1 |
| 5b (CH3) | 20.8 |
| 7a (C) | 165.1 |
| 7b (C) | 130.8 |
| 7c (CH) | 129.6 |
| 7d (CH) | 128.3 |
| 7e (CH) | 133.2 |
| 7f (CH) | 128.3 |
| 7g (CH) | 129.6 |
| 17a (C) | 169.7 |
| 17b (CH3) | 20.6 |
