Spektraris NMR
(6S)-Hydroxy-29-nor-3,4-seco-cycloart-4(30),24-dien-3-oic acid
Common Name: (6S)-Hydroxy-29-nor-3,4-seco-cycloart-4(30),24-dien-3-oic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H46O3/c1-7-21-23(30)17-24-27(6)13-11-22(20(4)10-8-9-19(2)3)26(27,5)15-16-29(24)18-28(21,29)14-12-25(31)32/h7,9,20-24,30H,1,8,10-18H2,2-6H3,(H,31,32)/t20-,21-,22-,23+,24+,26-,27+,28-,29+/m1/s1
InChIKey: InChIKey=JCKMCGRZLQGGCS-IRUUMJFPSA-N
Formula: C29H46O3
Molecular Weight: 442.67483
Exact Mass: 442.344695
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Lee, D., Cuendet, M., Axelrod, F., Chavez, P.I., Fong, H.H.S., Pezzuto, J.M., Kinghorn, A.D. Tetrahedron (2001) 57, 7107-12
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloartanes; 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) | 29 |
| 2 (CH2) | 31.6 |
| 3 (C) | 178.1 |
| 4 (CH) | 139.1 |
| 5 (CH) | 52 |
| 6 (CH) | 71 |
| 7 (CH2) | 33.2 |
| 8 (CH) | 47.5 |
| 9 (C) | 22.7 |
| 10 (C) | 30.2 |
| 11 (CH2) | 26.7 |
| 12 (CH2) | 32.7 |
| 13 (C) | 45 |
| 14 (C) | 48.5 |
| 15 (CH2) | 35.6 |
| 16 (CH2) | 28 |
| 17 (CH) | 52.2 |
| 18 (CH3) | 18.3 |
| 19 (CH2) | 29.6 |
| 20 (CH) | 35.7 |
| 21 (CH3) | 18.1 |
| 22 (CH2) | 36.1 |
| 23 (CH2) | 24.8 |
| 24 (CH) | 125.1 |
| 25 (C) | 130.8 |
| 26 (CH3) | 25.6 |
| 27 (CH3) | 17.6 |
| 29 (CH2) | 118.7 |
| 30 (CH3) | 19.4 |
