Lignin_cw_compound_2024 (C48 H52 O16)

bmse010467 Data

Entry STAR file: bmse010467.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: 884.91688

This is of the category: Tetramers

Concentration: Saturated (Source: John Ralph Lab)

Spectrometer: Bruker DRX - 360 MHz

Solvent: CDCl3
Atom ID	Author Nomenclature	Value	Ambiguity Code
C4	AGAcMe	20.75	1
C3	CGAcMe	20.75	1
C1	BGAcMe	20.98	1
C2	DGAcMe	20.98	1
C5	A4OMe	55.75	1
C7	A3OMe	55.82	1
C6	B3OMe	55.86	1
C8	C3OMe	56.06	1
C9	D3OMe	55.97	1
C38	CB	50.18	1
C28	G	63.67	1
C20	BG	65.09	1
C21	DG	65.17	1
C27	CG	65.28	1
C48	A	80.14	1
C46	B	81.80	1
C47	CA	88.43	1
C23	B2	110.02	1
C25	C2	110.33	1
C24	D2	110.17	1
C18	A5	110.56	1
C26	A2	110.79	1
C22	D6	115.29	1
C19	C5	116.53	1
C17	B5	118.47	1
C16	C6	118.59	1
C14	B6	119.73	1
C15	A6	119.95	1
C11	DB	121.16	1
C10	BB	121.91	1
C37	D5	127.57	1
C36	A1	130.18	1
C34	D1	130.49	1
C33	B1	131.24	1
C12	BA	133.94	1
C35	C1	134.12	1
C13	DA	134.32	1
C45	D3	144.37	1
C41	C4	147.38	1
C40	B4	147.71	1
C49	D4	148.21	1
C43	A3	148.83	1
C39	A4	148.93	1
C44	C3	150.39	1
C42	B3	150.78	1
C30	DGAcC=O	170.70	1
C29	BGAcC=O	170.77	1
C32	AGAcC=O	170.82	1
C31	CGAcC=O	170.85	1

Solvent: Acetone
Atom ID	Author Nomenclature	Value	Ambiguity Code
C4	AGAcMe	20.64	1
C3	CGAcMe	20.64	1
C1	BGAcMe	20.79	1
C2	DGAcMe	20.79	1
C5	A4OMe	55.97	1
C7	A3OMe	56.06	1
C6	B3OMe	56.22	1
C8	C3OMe	56.38	1
C38	CB	51.08	1
C28	G	63.86	1
C20	BG	65.38	1
C21	DG	65.49	1
C27	CG	65.90	1
C48	A	80.89	1
C46	B	81.73	1
C47	CA	88.65	1
C23	B2	111.28	1
C25	C2	111.45	1
C24	D2	112.16	1
C18	A5	112.22	1
C26	A2	112.31	1
C22	D6	116.31	1
C19	C5	117.46	1
C17	B5	118.91	1
C16	C6	119.11	1
C14	B6	120.48	1
C15	A6	120.98	1
C11	DB	122.19	1
C10	BB	123.04	1
C37	D5	129.06	1
C36	A1	130.90	1
C34	D1	131.46	1
C33	B1	132.08	1
C12	BA	134.26	1
C35	C1	135.74	1
C13	DA	134.71	1
C45	D3	145.37	1
C41	C4	148.11	1
C40	B4	148.83	1
C49	D4	149.29	1
C43	A3	150.20	1
C39	A4	150.23	1
C44	C3	151.42	1
C42	B3	151.81	1
C30	DGAcC=O	170.76	1
C29	BGAcC=O	170.76	1
C32	AGAcC=O	170.79	1
C31	CGAcC=O	170.90	1
H119	AA	5.54	1
H117	AB	4.87	1
H114	AG1	4.44	2
H115	AG2	4.52	2
H118	CA	5.48	1
H116	CB	3.70	1
H112	CG1	4.28	2
H113	CG2	4.39	2

Solvent: DMSO
Atom ID	Author Nomenclature	Value	Ambiguity Code
C4	AGAcMe	20.45	1
C3	CGAcMe	20.45	1
C1	BGAcMe	20.70	1
C2	DGAcMe	20.70	1
C5	A4OMe	55.33	1
C7	A3OMe	55.59	1
C6	B3OMe	55.70	1
C8	C3OMe	55.79	1
C38	CB	49.16	1
C28	G	62.64	1
C20	BG	64.41	1
C21	DG	64.50	1
C27	CG	64.71	1
C48	A	78.77	1
C46	B	79.57	1
C47	CA	87.28	1
C23	B2	110.17	1
C25	C2	110.63	1
C24	D2	110.93	1
C18	A5	111.25	1
C26	A2	111.12	1
C22	D6	115.24	1
C19	C5	115.95	1
C17	B5	116.79	1
C16	C6	118.27	1
C14	B6	119.49	1
C15	A6	119.81	1
C11	DB	121.32	1
C10	BB	122.09	1
C37	D5	127.93	1
C36	A1	129.46	1
C34	D1	129.99	1
C33	B1	130.30	1
C12	BA	133.03	1
C35	C1	133.92	1
C13	DA	133.51	1
C45	D3	143.83	1
C41	C4	146.38	1
C40	B4	147.12	1
C49	D4	147.51	1
C43	A3	148.37	1
C39	A4	148.48	1
C44	C3	149.69	1
C42	B3	150.02	1
C30	DGAcC=O	170.05	1
C29	BGAcC=O	170.10	1
C32	AGAcC=O	170.13	1
C31	CGAcC=O	170.23	1