Lignin_cw_compound_288 (C22 H28 O5)

bmse010195 Data

Entry STAR file: bmse010195.str

NMR-STAR interactive viewer

Authors: Sally Ralph, John Ralph, Larry L. Landucci

From: NMR Database of Lignin and Cell Wall Model Compounds.

Natural Isotopic formula weight: 372.45472

This is of the category: b-O-4 Dimers, 3-Carbon Sidechain, a-C=O

Concentration: Saturated (Source: Sally Ralph)

Spectrometer: Bruker WM - 250 MHz

Solvent: CDCl3
Atom ID	Author Nomenclature	Value	Ambiguity Code
C2	AG	13.73	1
C1	BG	13.78	1
C3	AcMe	20.39	1
C7	AB	24.33	1
C6	BB	24.57	1
C9	BA	37.83	1
C8	AA	38.23	1
C4	BOMe	56.08	1
C5	AOMe	56.08	1
C13	A2	106.59	1
C14	A6	110.36	1
C12	B2	113.16	1
C10	B5	120.40	1
C11	B6	120.82	1
C22	A4	128.18	1
C16	B1	139.36	1
C17	A1	141.02	1
C18	B4	143.25	1
C21	A5	150.12	1
C19	B3	150.73	1
C20	A3	152.11	1
C15	OAcC=O	168.70	1
H28	G	0.89	4
H30	G	0.89	4
H29	G	0.89	4
H31	G	0.95	4
H32	G	0.95	4
H33	G	0.95	4
H45	AB	1.55	1
H46	AB	1.55	1
H43	BB	1.65	1
H44	BB	1.65	1
H34	AcMe	2.24	1
H35	AcMe	2.24	1
H36	AcMe	2.24	1
H49	AA	2.45	1
H50	AA	2.45	1
H47	BA	2.56	1
H48	BA	2.56	1
H38	BOMe	3.82	1
H37	BOMe	3.82	1
H39	BOMe	3.82	1
H42	AOMe	3.82	1
H40	AOMe	3.82	1
H41	AOMe	3.82	1
H55	A6	6.25	1
H54	A2	6.49	1
H51	B6	6.68	1
H53	B2	6.78	1
H52	B5	6.85	1

Solvent: acetone
Atom ID	Author Nomenclature	Value	Ambiguity Code
C2	AG	13.94	1
C1	BG	14.02	1
C3	AcMe	20.25	1
C7	AB	25.22	1
C6	BB	25.37	1
C9	BA	38.37	1
C8	AA	38.73	1
C4	BOMe	56.24	1
C5	AOMe	56.44	1
C13	A2	107.26	1
C14	A6	110.24	1
C12	B2	114.39	1
C10	B5	121.55	1
C11	B6	121.55	1
C22	A4	129.04	1
C16	B1	140.62	1
C17	A1	141.66	1
C18	B4	143.86	1
C21	A5	151.45	1
C19	B3	152.14	1
C20	A3	153.44	1
C15	OAcC=O	168.57	1
H31	G	0.86	1
H32	G	0.86	1
H33	G	0.86	1
H28	BG	0.93	1
H30	BG	0.93	1
H29	BG	0.93	1
H45	AB	1.53	1
H46	AB	1.53	1
H43	BB	1.64	1
H44	BB	1.64	1
H34	AcMe	2.20	1
H35	AcMe	2.20	1
H36	AcMe	2.20	1
H49	AA	2.45	1
H50	AA	2.45	1
H47	BA	2.57	1
H48	BA	2.57	1
H38	BOMe	3.77	1
H37	BOMe	3.77	1
H39	BOMe	3.77	1
H42	AOMe	3.81	1
H40	AOMe	3.81	1
H41	AOMe	3.81	1
H55	A6	6.18	1
H54	A2	6.63	1
H51	B6	6.73	1
H52	B5	6.82	1
H53	B2	6.96	1

Solvent: DMSO
Atom ID	Author Nomenclature	Value	Ambiguity Code
C2	AG	13.52	1
C1	BG	13.61	1
C3	AcMe	20.05	1
C7	AB	24.00	1
C6	BB	24.09	1
C9	BA	37.03	1
C8	AA	37.36	1
C4	BOMe	55.63	1
C5	AOMe	55.96	1
C13	A2	106.58	1
C14	A6	108.99	1
C12	B2	113.39	1
C10	B5	120.23	1
C11	B6	120.53	1
C22	A4	127.29	1
C16	B1	139.39	1
C17	A1	140.63	1
C18	B4	142.07	1
C21	A5	149.76	1
C19	B3	150.53	1
C20	A3	151.94	1
C15	OAcC=O	168.04	1
H28	G	0.81	4
H30	G	0.81	4
H29	G	0.81	4
H31	G	0.88	4
H32	G	0.88	4
H33	G	0.88	4
H45	AB	1.47	1
H46	AB	1.47	1
H43	BB	1.58	1
H44	BB	1.58	1
H34	AcMe	2.15	1
H35	AcMe	2.15	1
H36	AcMe	2.15	1
H49	AA	2.39	1
H50	AA	2.39	1
H47	BA	2.51	1
H48	BA	2.51	1
H38	BOMe	3.70	1
H37	BOMe	3.70	1
H39	BOMe	3.70	1
H42	AOMe	3.74	1
H40	AOMe	3.74	1
H41	AOMe	3.74	1
H55	A6	6.09	1
H54	A2	6.62	1
H51	B6	6.69	1
H52	B5	6.74	1
H53	B2	6.92	1