Isolation, Crystal Structure, and In Silico Aromatase Inhibition Activity of Ergosta-5, 22-dien-3β-ol from the Fungus Gyromitra esculenta

Table 2

Intracyclic torsion angles (τ, °) and asymmetry parameters (ΔC (min), °) in the structure of hydrate brassicasterol.

Crystallographically independent molecule 1a			Crystallographically independent molecule 1b
Torsion angles	τ	ΔC	Torsion angles	Τ	ΔC
Cycle A
C10-C1-C2-C3	−57.9 (4)	ΔCS^2 = 2.3	C40-C31-C32-C33	−59.1 (4)	ΔCS^2 = 1.3
C1-C2-C3-C4	57.0 (4)	ΔC2^2,3 = 2.7	C31-C32-C33-C34	57.2 (4)	ΔC2^1,2 = 3.2
C2-C3-C4-C5	−54.2 (4)		C32-C33-C34-C35	−52.2 (5)
C3-C4-C5-C10	52.2 (4)		C33-C34-C35-C40	50.8 (4)
C4-C5-C10-C1	−49.4 (4)		C34-C35-C40-C31	−50.1 (4)
C2-C1-C10-C5	51.6 (4)		C32-C31-C40-C35	53.3 (4)
Cycle B
C10-C5-C6-C7	2.2 (5)	ΔC2^8,9 = 1.9	C40-C35-C36-C37	2.0 (5)	ΔC2^8,9 = 2.0
C5-C6-C7-C8	14.8 (5)		C35-C36-C37-C38	15.4 (5)
C6-C7-C8-C9	−45.5 (3)		C36-C37-C38-C39	−46.5 (4)
C7-C8-C9-C10	62.2 (3)		C37-C38-C39-C40	63.0 (3)
C8-C9-C10-C5	44.1 (3)		C38-C39-C40-C35	−45.2 (4)
C6-C5-C10-C9	12.5 (4)		C36-C35-C40-C39	12.8 (4)
Cycle C
C14-C8-C9-C11	−46.0 (3)	ΔCS^9 = 4.3	C44-C38-C39-C41	−48.5 (3)	ΔCS^9 = 2.2
C8-C9-C11-C12	45.3 (3)	ΔC2^9,11 = 4.7	C38-C39-C41-C42	48.9 (4)	ΔC2^9,11 = 4.0
C9-C11-C12-C13	−52.6 (4)		C39-C41-C42-C43	−54.4 (4)
C11-C12-C13-C14	58.9 (3)		C41-C42-C43-C44	57.5 (3)
C12-C13-C14-C8	−64.2 (3)		C42-C43-C44-C38	−60.4 (3)
C9-C8-C14-C13	58.0 (3)		C39-C38-C44-C43	56.5 (3)
Cycle D
C17-C13-C14-C15	42.4 (3)	ΔCS^13 = 8.0	C47-C43-C44-C45	46.0 (3)	ΔCS^13 = 14.0
C13-C14-C15-C16	−30.3 (3)	ΔC2^13,14 = 11.8	C43-C44-C45-C46	−35.5 (3)	ΔC2^13,14 = 4.9
C14-C15-C16-C17	5.9 (3)		C44-C45-C46-C47	10.9 (4)
C15-C16-C17-C13	19.9 (3)		C45-C46-C47-C43	17.4 (3)
C14-C13-C17-C16	−37.4 (3)		C44-C43-C47-C46	−37.9 (3)