Lignin_cw_compound_2059 (C50 H56 O16)

bmse010487 Data

Entry STAR file: bmse010487.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: 912.97004

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
C1	AcMe	20.59	4
C2	AcMe	20.59	4
C3	AcMe	20.70	4
C4	AcMe	20.93	4
C36	CB	53.91	1
C9	BB	54.39	1
C7	A3OMe	55.82	1
C5	B3OMe	55.95	1
C6	D3OMe	55.95	1
C8	C3OMe	56.11	1
C26	AG	63.45	1
C19	BG	65.05	1
C25	CG	71.88	1
C24	DG	71.88	1
C48	AA	80.34	1
C45	AB	81.87	1
C46	DA	85.53	1
C47	CA	85.64	1
C21	D2	110.01	1
C20	B2	110.35	1
C22	C2	110.39	1
C23	A2	111.55	1
C18	C5	116.58	1
C12	D6	117.93	1
C13	C6	118.19	1
C15	B5	118.87	1
C14	A6	119.65	1
C11	B6	119.65	1
C9	BB	122.08	1
C17	A5	122.45	1
C12	D5	122.73	1
C31	B1	131.55	1
C10	BA	133.93	1
C33	C1	135.13	1
C34	A1	136.93	1
C37	D4	139.19	1
C38	A4	139.62	1
C32	D1	140.23	1
C40	C4	146.94	1
C39	B4	147.63	1
C44	C3	150.46	1
C41	B3	150.93	1
C43	A3	151.12	1
C42	D3	151.27	1
C30	A4AcC=O	168.71	1
C29	D4AcC=O	168.98	1
C27	BGAcC=O	170.68	1
C28	AGAcC=O	170.76	1

Solvent: Acetone
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.45	4
C2	AcMe	20.45	4
C3	AcMe	20.62	4
C4	AcMe	20.78	4
C36	CB	55.11	1
C9	BB	55.36	1
C7	A3OMe	56.19	1
C5	B3OMe	56.23	1
C6	D3OMe	56.23	1
C8	C3OMe	56.40	1
C26	AG	63.62	1
C19	BG	65.38	1
C25	CG	72.37	1
C24	DG	72.48	1
C48	AA	80.88	1
C45	AB	81.73	1
C46	DA	86.20	1
C47	CA	86.27	1
C21	D2	111.07	1
C20	B2	111.31	1
C22	C2	111.47	1
C23	A2	112.77	1
C18	C5	117.29	1
C12	D6	118.62	1
C13	C6	118.90	1
C15	B5	119.11	1
C14	A6	120.51	1
C11	B6	120.51	1
C9	BB	123.14	1
C17	A5	123.25	1
C12	D5	123.43	1
C31	B1	132.27	1
C10	BA	134.23	1
C33	C1	136.85	1
C34	A1	137.72	1
C37	D4	140.08	1
C38	A4	140.62	1
C32	D1	141.84	1
C40	C4	147.42	1
C39	B4	148.67	1
C44	C3	151.27	1
C41	B3	151.86	1
C43	A3	152.10	1
C42	D3	152.24	1
C30	A4AcC=O	168.90	1
C29	D4AcC=O	169.05	1
C27	BGAcC=O	170.78	1
C28	AGAcC=O	170.81	1
H116	A	5.60	1
H113	B	4.86	1
H109	G1	4.45	2
H110	G2	4.53	2
H115	CA	4.66	1
H112	CB	3.06	1
H107	CG1	3.83	2
H108	CG2	4.17	2
H114	DA	4.74	1
H105	DG	4.23	1
H106	DG	4.23	1

Solvent: DMSO
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.35	4
C2	AcMe	20.35	4
C3	AcMe	20.43	4
C4	AcMe	20.70	4
C36	CB	53.49	1
C9	BB	53.74	1
C7	A3OMe	55.59	1
C5	B3OMe	55.65	1
C6	D3OMe	55.71	1
C8	C3OMe	55.79	1
C26	AG	62.44	1
C19	BG	64.40	1
C25	CG	71.07	1
C24	DG	71.18	1
C48	AA	78.69	1
C45	AB	79.56	1
C46	DA	84.67	1
C47	CA	84.75	1
C21	D2	110.38	1
C20	B2	110.20	1
C22	C2	110.71	1
C23	A2	111.89	1
C18	C5	115.64	1
C12	D6	116.96	1
C13	C6	118.18	1
C15	B5	117.83	1
C14	A6	119.43	1
C11	B6	119.43	1
C9	BB	122.17	1
C17	A5	122.37	1
C12	D5	122.55	1
C31	B1	130.46	1
C10	BA	133.01	1
C33	C1	135.21	1
C34	A1	136.37	1
C37	D4	138.42	1
C38	A4	138.86	1
C32	D1	140.50	1
C40	C4	145.70	1
C39	B4	147.00	1
C44	C3	149.61	1
C41	B3	150.06	1
C43	A3	150.43	1
C42	D3	150.72	1
C30	A4AcC=O	168.36	1
C29	D4AcC=O	168.54	1
C27	BGAcC=O	170.08	1
C28	AGAcC=O	170.12	1