Spektraris NMR
1a,2b,9a-Trihydroxy-10b-acetoxy-5a-cinnamoyloxy-3,11-cycloaxa-4(20)-en-13-one
Common Name: 1a,2b,9a-Trihydroxy-10b-acetoxy-5a-cinnamoyloxy-3,11-cycloaxa-4(20)-en-13-one
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H38O8/c1-17-21(33)16-29(37)26(36)31-18(2)22(39-23(34)13-12-20-10-8-7-9-11-20)14-15-28(31,6)24(35)25(38-19(3)32)30(17,31)27(29,4)5/h7-13,17,22,24-26,35-37H,2,14-16H2,1,3-6H3/b13-12+/t17-,22+,24+,25+,26-,28+,29-,30?,31?/m1/s1
InChIKey: InChIKey=XUOMQASZGNRVGJ-BGEFCBMJSA-N
Formula: C31H38O8
Molecular Weight: 538.629801
Exact Mass: 538.256668
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Petzke, T.L., Shi, Q.W., Sauriol, F., Mamer, O., Zamir, L.O. J Nat Prod (2004) 67, 1864-9
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Taxanes; 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 (C) | 78.3 |
| 2 (CH) | 78.6 |
| 3 (C) | 62.3 |
| 4 (C) | 142.5 |
| 5 (CH) | 75.8 |
| 6 (CH2) | 26 |
| 7 (CH2) | 29.2 |
| 8 (C) | 45.8 |
| 9 (CH) | 82.5 |
| 10 (CH) | 84 |
| 11 (C) | 56.8 |
| 12 (CH) | 50.9 |
| 13 (C) | 213.9 |
| 14 (CH2) | 46.4 |
| 15 (C) | 45 |
| 16 (CH3) | 23 |
| 17 (CH3) | 23.3 |
| 18 (CH3) | 15.8 |
| 19 (CH3) | 25.2 |
| 20 (CH2) | 126.1 |
| 5a (C) | 166.2 |
| 5b (CH) | 117.4 |
| 5c (CH) | 145.3 |
| 5d (C) | 134.4 |
| 5e (CH) | 128.2 |
| 5f (CH) | 129 |
| 5g (CH) | 130.4 |
| 5h (CH) | 129 |
| 5i (CH) | 128.2 |
| 10a (C) | 172.4 |
| 10b (CH3) | 21.2 |
