Spektraris NMR
Yinxiancaol
Common Name: Yinxiancaol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H44O14/c1-16-8-28(43)52-15-38(48)23-9-20(23)35(3)24(38)11-19-18(14-51-27(42)7-6-26(41)50-13-16)33(45)53-39(19)25(35)12-37(47)22-10-21(22)36(4)31(37)30(39)29-17(2)32(44)54-40(29,49-5)34(36)46/h8,20-25,34,46-48H,6-7,9-15H2,1-5H3/b16-8+/t20-,21-,22+,23+,24-,25+,34-,35+,36+,37+,38+,39+,40-/m1/s1
InChIKey: InChIKey=IFZDAGZHCRJNTO-FWRLJKOGSA-N
Formula: C40H44O14
Molecular Weight: 748.770498
Exact Mass: 748.273106
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Wu, B., Qu, H.B., Cheng, Y.Y. Helv Chim Acta (2008) 91, 725-33
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Lindenanes; 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) | 28.6 |
| 2 (CH2) | 9 |
| 3 (CH) | 30.1 |
| 4 (C) | 78.5 |
| 5 (C) | 164.8 |
| 6 (C) | 124.2 |
| 7 (C) | 151.1 |
| 8 (C) | 104.9 |
| 9 (CH) | 76.7 |
| 10 (C) | 50.2 |
| 11 (C) | 122.6 |
| 12 (C) | 170.5 |
| 13 (CH3) | 10.2 |
| 14 (CH3) | 15.4 |
| 15 (CH2) | 41.7 |
| 1' (CH) | 25.8 |
| 2' (CH2) | 10.5 |
| 3' (CH) | 28.6 |
| 4' (C) | 76.8 |
| 5' (CH) | 55.4 |
| 6' (CH2) | 23.7 |
| 7' (C) | 174.8 |
| 8' (C) | 87 |
| 9' (CH) | 52.1 |
| 10' (C) | 45 |
| 11' (C) | 123.3 |
| 12' (C) | 172.4 |
| 13' (CH2) | 54.2 |
| 14' (CH3) | 24.3 |
| 15' (CH2) | 73.5 |
| 1'' (C) | 166.9 |
| 2'' (CH) | 112.5 |
| 3'' (C) | 153.6 |
| 4'' (CH2) | 65.8 |
| 5'' (CH3) | 15.4 |
| 6'' (C) | 171.7 |
| 7'' (CH2) | 29.2 |
| 8'' (CH2) | 29.5 |
| 9'' (C) | 172.3 |
| 8a (CH3) | 51.8 |
