Lignin_cw_compound_286 (C21 H28 O4)

bmse010193 Data

Entry STAR file: bmse010193.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: 344.44462

This is of the category: 5-O-4 Dimers

Concentration: Saturated (Source: Sally Ralph)

Spectrometer: Bruker WM - 250 MHz

Solvent: CDCl3
Atom ID	Author Nomenclature	Value	Ambiguity Code
C2	AG	13.67	1
C1	BG	13.78	1
C7	AB	24.42	1
C6	BB	24.57	1
C8	BA	37.80	1
C9	AA	37.99	1
C3	OMe	55.95	4
C4	OMe	56.04	4
C5	A4OMe	60.94	1
C13	A2	107.18	1
C14	A6	111.16	1
C12	B2	113.01	1
C11	B5	119.20	1
C10	B6	120.55	1
C21	A4	137.70	1
C16	A1	138.19	1
C15	B1	138.63	1
C17	B4	143.82	1
C18	B3	150.37	1
C20	A5	150.48	1
C19	A3	153.27	1
H26	G	0.88	4
H28	G	0.88	4
H27	G	0.88	4
H29	G	0.95	4
H30	G	0.95	4
H31	G	0.95	4
H43	AB	1.55	1
H44	AB	1.55	1
H41	BB	1.65	1
H42	BB	1.65	1
H47	AA	2.43	1
H48	AA	2.43	1
H45	BA	2.56	1
H46	BA	2.56	1
H33	B3OMe	3.83	1
H32	B3OMe	3.83	1
H34	B3OMe	3.83	1
H37	A3OMe	3.87	1
H35	A3OMe	3.87	1
H36	A3OMe	3.87	1
H40	A4OMe	3.87	1
H38	A4OMe	3.87	1
H39	A4OMe	3.87	1
H53	A6	6.26	1
H52	A2	6.47	1
H49	B6	6.68	1
H51	B2	6.79	1
H50	B5	6.79	1

Solvent: acetone
Atom ID	Author Nomenclature	Value	Ambiguity Code
C2	AG	13.93	1
C1	BG	14.04	1
C7	AB	25.26	1
C6	BB	25.39	1
C8	BA	38.36	1
C9	AA	38.58	1
C3	OMe	56.24	4
C4	OMe	56.38	4
C5	A4OMe	60.67	1
C13	A2	108.19	1
C14	A6	111.12	1
C12	B2	114.37	1
C11	B5	120.54	1
C10	B6	121.41	1
C21	A4	138.59	1
C16	A1	138.86	1
C15	B1	139.80	1
C17	B4	144.64	1
C18	B3	151.82	1
C20	A5	151.94	1
C19	A3	154.67	1
H29	AG	0.85	1
H30	AG	0.85	1
H31	AG	0.85	1
H26	BG	0.93	1
H28	BG	0.93	1
H27	BG	0.93	1
H43	AB	1.52	1
H44	AB	1.52	1
H41	BB	1.64	1
H42	BB	1.64	1
H47	AA	2.41	1
H48	AA	2.41	1
H45	BA	2.57	1
H46	BA	2.57	1
H33	A4OMe	3.74	1
H32	A4OMe	3.74	1
H34	A4OMe	3.74	1
H37	B3OMe	3.78	1
H35	B3OMe	3.78	1
H36	B3OMe	3.78	1
H40	A3OMe	3.83	1
H38	A3OMe	3.83	1
H39	A3OMe	3.83	1
H53	A6	6.17	1
H52	A2	6.58	1
H49	B6	6.72	1
H50	B5	6.78	1
H51	B2	6.95	1

Solvent: DMSO
Atom ID	Author Nomenclature	Value	Ambiguity Code
C2	AG	13.54	1
C1	BG	13.70	1
C7	AB	24.08	1
C6	BB	24.18	1
C8	BA	37.08	1
C9	AA	37.28	1
C3	OMe	55.70	4
C4	OMe	55.88	4
C5	A4OMe	60.21	1
C13	A2	107.36	1
C14	A6	109.83	1
C12	B2	113.43	1
C11	B5	119.39	1
C10	B6	120.50	1
C21	A4	136.89	1
C16	A1	137.90	1
C15	B1	138.71	1
C17	B4	142.89	1
C18	B3	150.31	1
C20	A5	150.31	1
C19	A3	153.26	1
H26	G	0.82	4
H28	G	0.82	4
H27	G	0.82	4
H29	G	0.90	4
H30	G	0.90	4
H31	G	0.90	4
H43	B	1.47	4
H44	B	1.47	4
H41	B	1.60	4
H42	B	1.60	4
H47	AA	2.37	1
H48	AA	2.37	1
H45	BA	2.53	1
H46	BA	2.53	1
H33	A4OMe	3.67	1
H32	A4OMe	3.67	1
H34	A4OMe	3.67	1
H37	B3OMe	3.73	1
H35	B3OMe	3.73	1
H36	B3OMe	3.73	1
H40	A3OMe	3.79	1
H38	A3OMe	3.79	1
H39	A3OMe	3.79	1
H53	A6	6.09	1
H52	A2	6.58	1
H49	B6	6.70	1
H50	B5	6.75	1
H51	B2	6.94	1