13-(N,N-ジメチルアミノ)-ミケリオライド0.08水和物の結晶構造解析
This study reports the crystal structure of C17H27NO3·0.08H2O, systematically named as (3R,3aS,9R,9aS,9bS)-3-[(dimethylamino)methyl]-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9,9a-octahydroazuleno[4,5-b]furan-2(9bH)-one 0.08-hydrate. An intramolecular O-H···O hydrogen bond generates a ring described by the graph-set motif S(6). Beyond this intramolecular interaction with the lactone-ring oxygen, the hydroxyl hydrogen atom also participates in an O-H···O hydrogen bond directed toward a low-occupancy partial water molecule with an occupancy of 0.078(2). The presence of this water molecule is correlated with conformational disorder of the N(CH3)2 group, where major and minor occupancy factors are 0.922(2) and 0.078(2), respectively. The dihedral angle between the mean planes of the trans-fused seven-membered ring and the lactone ring was determined to be 4.42(9)°.
Intramolecular O-H···O hydrogen bonding forms an S(6) graph-set ring motif involving the lactone oxygen; disorder of the N(CH3)2 group is structurally correlated with the presence of a low-occupancy partial water molecule.
The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).
See also:
https://h2-papers.org/en/papers/24454230