Spektraris NMR
Calcicolin E
Common Name: Calcicolin E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O10/c1-12-17-9-18(35-13(2)29)22-27(8)20(36-14(3)30)10-19(33)26(6,7)23(27)21(37-15(4)31)24(34)28(22,11-17)25(12)38-16(5)32/h17-25,33-34H,1,9-11H2,2-8H3/t17-,18+,19+,20+,21-,22+,23-,24+,25-,27+,28-/m1/s1
InChIKey: InChIKey=YWSXZIBJYNPFBF-HONUTEIRSA-N
Formula: C28H40O10
Molecular Weight: 536.612285
Exact Mass: 536.262148
NMR Solvent: C+M
MHz:
Calibration:
NMR references: 13C - Chen, S.N., Cehn, S., Lan, H., Lin, Z.W., Sun, H.D., Li, B.G., Chen, Y.Z. Phytochemistry (1998) 49, 2437-41
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) | 79.8 |
| 2 (CH2) | 32.2 |
| 3 (CH) | 76.4 |
| 4 (C) | 37.8 |
| 5 (CH) | 38.8 |
| 6 (CH) | 73.7 |
| 7 (CH) | 75.6 |
| 8 (C) | 46.5 |
| 9 (CH) | 48.6 |
| 10 (C) | 42.4 |
| 11 (CH) | 69.2 |
| 12 (CH2) | 39.8 |
| 13 (CH) | 38.6 |
| 14 (CH2) | 35.5 |
| 15 (CH) | 80.6 |
| 16 (C) | 151.4 |
| 17 (CH2) | 106.2 |
| 18 (CH3) | 28.2 |
| 19 (CH3) | 23.8 |
| 20 (CH3) | 15 |
| 1a (C) | 172.2 |
| 1b (CH3) | 21.7 |
| 6a (C) | 170.6 |
| 6b (CH3) | 21.7 |
| 11a (C) | 170 |
| 11b (CH3) | 21.5 |
| 15a (C) | 169.7 |
| 15b (CH3) | 21.5 |
