Lignin_cw_compound_2023 (C49 H52 O17)

bmse010466 Data

Entry STAR file: bmse010466.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: 912.92698

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
C5	A4AcMe	20.52	1
C4	AGAcMe	20.61	1
C3	CGAcMe	20.74	1
C1	BGAcMe	20.98	1
C2	DGAcMe	20.98	1
C39	CB	50.25	1
C28	G	63.36	1
C20	BG	65.06	1
C11	DG	65.16	1
C27	CG	65.28	1
C49	A	80.13	1
C47	B	81.87	1
C48	CA	88.38	1
C23	B2	110.09	1
C25	C2	110.17	1
C24	D2	110.61	1
C26	A2	111.33	1
C22	D6	115.31	1
C19	C5	116.39	1
C15	C6	118.64	1
C17	B5	118.89	1
C16	A6	119.51	1
C14	B6	119.77	1
C13	DB	121.13	1
C10	BB	122.01	1
C18	A5	122.47	1
C38	D5	127.53	1
C35	D1	130.49	1
C34	B1	131.52	1
C12	BA	133.90	1
C13	DA	134.31	1
C36	C1	134.49	1
C37	A1	136.76	1
C40	A4	139.52	1
C46	D3	144.36	1
C42	C4	147.36	1
C42	B4	147.45	1
C50	D4	148.22	1
C45	C3	150.35	1
C43	B3	150.87	1
C44	A3	151.06	1
C33	A4AcC=O	168.72	1
C29	BGAcC=O	170.74	1
C30	DGAcC=O	170.74	1
C32	AGAcC=O	170.80	1
C31	CGAcC=O	170.83	1

Solvent: Acetone
Atom ID	Author Nomenclature	Value	Ambiguity Code
C5	A4AcMe	20.43	1
C4	AGAcMe	20.61	1
C3	CGAcMe	20.65	1
C1	BGAcMe	20.78	1
C2	DGAcMe	20.78	1
C6	OMe	56.39	4
C7	OMe	56.31	4
C8	OMe	56.17	4
C9	OMe	56.15	4
C39	CB	51.04	1
C28	G	63.52	1
C20	BG	65.36	1
C11	DG	65.48	1
C27	CG	65.84	1
C49	A	80.73	1
C47	B	81.63	1
C48	CA	88.61	1
C23	B2	111.17	1
C25	C2	111.36	1
C24	D2	112.02	1
C26	A2	112.69	1
C22	D6	116.24	1
C19	C5	117.29	1
C15	C6	119.11	1
C17	B5	119.11	1
C16	A6	120.45	1
C14	B6	120.46	1
C13	DB	122.13	1
C10	BB	123.10	1
C18	A5	123.24	1
C38	D5	128.99	1
C35	D1	131.41	1
C34	B1	132.23	1
C12	BA	134.20	1
C13	DA	134.69	1
C36	C1	135.94	1
C37	A1	137.49	1
C40	A4	140.56	1
C46	D3	145.32	1
C42	C4	147.96	1
C42	B4	148.56	1
C50	D4	149.22	1
C45	C3	151.33	1
C43	B3	151.82	1
C44	A3	152.05	1
C33	A4AcC=O	168.84	1
C29	BGAcC=O	170.74	1
C30	DGAcC=O	170.74	1
C32	AGAcC=O	170.76	1
C31	CGAcC=O	170.90	1
H121	AA	5.62	1
H119	AB	4.88	1
H116	AG1	4.46	2
H117	AG2	4.53	2
H120	CA	5.49	1
H95	CB	3.72	1
H114	CG1	4.28	2
H115	CG2	4.40	2

Solvent: DMSO
Atom ID	Author Nomenclature	Value	Ambiguity Code
C5	A4AcMe	20.32	1
C4	AGAcMe	20.42	1
C3	CGAcMe	20.48	1
C1	BGAcMe	20.70	1
C2	DGAcMe	20.70	1
C39	CB	49.16	1
C28	G	62.38	1
C20	BG	64.40	1
C11	DG	64.49	1
C27	CG	68.42	1
C49	A	78.62	1
C47	B	79.49	1
C48	CA	87.25	1
C23	B2	110.20	1
C25	C2	110.74	1
C24	D2	110.93	1
C26	A2	111.89	1
C22	D6	115.24	1
C19	C5	115.76	1
C15	C6	118.35	1
C17	B5	117.00	1
C16	A6	119.43	1
C14	B6	119.49	1
C13	DB	121.31	1
C10	BB	122.18	1
C18	A5	122.38	1
C38	D5	127.93	1
C35	D1	129.99	1
C34	B1	130.48	1
C12	BA	133.00	1
C13	DA	133.50	1
C36	C1	134.13	1
C37	A1	136.18	1
C40	A4	138.88	1
C46	D3	143.83	1
C42	C4	146.31	1
C42	B4	146.95	1
C50	D4	147.51	1
C45	C3	149.63	1
C43	B3	150.07	1
C44	A3	150.44	1
C33	A4AcC=O	168.33	1
C29	BGAcC=O	170.12	1
C30	DGAcC=O	170.12	1
C32	AGAcC=O	170.12	1
C31	CGAcC=O	170.23	1