Spektraris NMR
isoandrographolide-3-O-sulfate
Common Name: isoandrographolide-3-O-sulfate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C20H30O8S/c1-12-4-7-16-19(2,14(12)6-5-13-15(22)10-27-18(13)23)9-8-17(20(16,3)11-21)28-29(24,25)26/h5,14-17,21-22H,1,4,6-11H2,2-3H3,(H,24,25,26)/b13-5-/t14-,15?,16+,17-,19+,20+/m1/s1
InChIKey: InChIKey=APTFKQXRPMZTDS-OTVACULJSA-N
Formula: C20H30O8S1
Molecular Weight: 430.514265
Exact Mass: 430.166139
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Cui, L., Qiu, F., Wang, N., Yao, X. Chem Pharm Bull (2004) 52, 772-5
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Labdanes; 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 (CH2) | 38.2 |
| 2 (CH2) | 25.9 |
| 3 (CH) | 87.9 |
| 4 (C) | 44.4 |
| 5 (CH) | 57 |
| 6 (CH2) | 25.8 |
| 7 (CH2) | 39.1 |
| 8 (C) | 149.2 |
| 9 (CH) | 57.6 |
| 10 (C) | 40 |
| 11 (CH2) | 24.8 |
| 12 (CH) | 151.2 |
| 13 (C) | 129.4 |
| 14 (CH) | 69.8 |
| 15 (CH2) | 74.9 |
| 16 (C) | 171.5 |
| 17 (CH2) | 108.5 |
| 18 (CH3) | 23.2 |
| 19 (CH2) | 63.8 |
| 20 (CH3) | 15.1 |
