SitosterolBeta 400MHz CDCl3 NMR data.cosy
URL: https://nmrxiv.org/D1166
Dataset description:
NMR data for Beta-Sitosterol Contains: 1D: 1H, 13C 2D: COSY, HSQC, HMBC as raw NMR data in JEOL format, and jdx files. (2018-03-26)
https://doi.org/10.7910/DVN/BZYA8H, Harvard Dataverse, V1
Source: SitosterolBeta 400MHz CDCl3 NMR data.cosy
Chemical Info
InChI
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24?,25?,26?,27?,28+,29-/m1/s1
SMILES
CC[C@@H](CC[C@H](C)C1CCC2C3CC=C4C[C@H](O)CC[C@@]4(C)C3CC[C@]21C)C(C)C
InChI Key
KZJWDPNRJALLNS-UIKPJUSWSA-N
Molecular Formula
C29H50O
Exact Mass
414.700 g/mol
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