Spektraris NMR
3.Acetylcalclolin A
Common Name: 3.Acetylcalclolin 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: C5D5N
MHz:
Calibration:
NMR references: 13C - Sun, H.D., Lin, Z.W., Niu, F.D., Zhen, Q.T., Wu, B., Lin, L.Z., Cordell, G.A. Phytochemistry (1995) 40, 1461-7
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) | 79.97 |
| 2 (CH2) | 29.43 |
| 3 (CH) | 78.2 |
| 4 (C) | 37.11 |
| 5 (CH) | 42.19 |
| 6 (CH) | 70.06 |
| 7 (CH) | 70.57 |
| 8 (C) | 48.39 |
| 9 (CH) | 54.71 |
| 10 (C) | 43.08 |
| 11 (CH) | 69.72 |
| 12 (CH2) | 38.56 |
| 13 (CH) | 36.68 |
| 14 (CH2) | 35.6 |
| 15 (C) | 204.44 |
| 16 (C) | 150.33 |
| 17 (CH2) | 112.84 |
| 18 (CH3) | 27.83 |
| 19 (CH3) | 24.14 |
| 20 (CH3) | 15.48 |
| 1a (C) | 170.17 |
| 1b (CH3) | 20.69 |
| 3a (C) | 170.03 |
| 3b (CH3) | 21.14 |
| 6a (C) | 169.57 |
| 6b (CH3) | 21.24 |
| 7a (C) | 169.43 |
| 7b (CH3) | 21.66 |
| 11a (C) | 169.2 |
| 11b (CH3) | 20.98 |
