Spektraris NMR
3-Acetylcalcicolin A
Common Name: 3-Acetylcalcicolin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H40O11/c1-13-19-10-20(37-14(2)31)24-29(9)22(39-16(4)33)11-21(38-15(3)32)28(7,8)25(29)23(40-17(5)34)27(41-18(6)35)30(24,12-19)26(13)36/h19-25,27H,1,10-12H2,2-9H3/t19-,20+,21+,22+,23-,24+,25-,27+,29+,30+/m1/s1
InChIKey: InChIKey=ZXXKLUYROCROJK-VTGADJQDSA-N
Formula: C30H40O11
Molecular Weight: 576.633161
Exact Mass: 576.257062
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Chen, S.N., Zhang, H.J., Lin, Z.W., Chen, Y.Z., Sun, H.D. Phytochemistry (1998) 48, 155-8
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Kauranes; 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 (CH) | 79.4 |
| 2 (CH2) | 29.3 |
| 3 (CH) | 77.7 |
| 4 (C) | 36.9 |
| 5 (CH) | 42 |
| 6 (CH) | 69.8 |
| 7 (CH) | 70.2 |
| 8 (C) | 47.9 |
| 9 (CH) | 54 |
| 10 (C) | 42.7 |
| 11 (CH) | 69.4 |
| 12 (CH2) | 38.3 |
| 13 (CH) | 36.9 |
| 14 (CH2) | 35.8 |
| 15 (C) | 203.5 |
| 16 (C) | 149.5 |
| 17 (CH2) | 112.9 |
| 18 (CH3) | 27.7 |
| 19 (CH3) | 23.2 |
| 20 (CH3) | 15.3 |
| 1a (C) | 170.1 |
| 1b (CH3) | 21.5 |
| 3a (C) | 170.1 |
| 3b (CH3) | 21.2 |
| 6a (C) | 169.3 |
| 6b (CH3) | 21.2 |
| 7a (C) | 169.1 |
| 7b (CH3) | 21 |
| 11a (C) | 168.7 |
| 11b (CH3) | 21 |
