G-b-S-r-S-b-G (acetate) (C54 H62 O22)

bmse010124 Data

Entry STAR file: bmse010124.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: 1063.05688

This is of the category: Tetramers

Concentration: 22 mg/ml (Source: Susana Luque)

Spectrometer: Bruker WM - 250 MHz

Solvent: CDCl3
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.74	4
C2	AcMe	20.74	4
C3	AcMe	20.83	4
C4	AcMe	20.83	4
C5	AcMe	21.14	4
C6	AcMe	21.14	4
C37	BB	54.45	1
C38	CB	54.45	1
C7	AOMe	56.00	1
C8	DOMe	56.00	1
C9	BOMe	56.18	1
C10	BOMe	56.18	1
C11	COMe	56.18	1
C12	COMe	56.18	1
C25	AG	62.78	1
C26	DG	62.78	1
C23	BG	72.06	1
C24	CG	72.06	1
C51	AA	74.01	1
C52	DA	74.01	1
C47	AB	80.87	1
C48	DB	80.87	1
C49	BA	85.94	1
C50	CA	85.94	1
C19	B2	102.86	1
C21	C2	102.86	1
C20	B6	102.86	1
C22	C6	102.86	1
C17	A2	111.58	1
C18	D2	111.58	1
C13	A6	119.27	1
C14	D6	119.27	1
C15	A5	122.48	1
C16	D5	122.48	1
C53	B4	134.60	1
C54	C4	134.60	1
C33	A1	136.19	1
C34	D1	136.19	1
C35	B1	137.35	1
C36	C1	137.35	1
C39	A4	139.56	1
C40	D4	139.56	1
C41	A3	150.90	1
C42	D3	150.90	1
C43	B3	153.42	1
C45	C3	153.42	1
C44	B5	153.42	1
C46	C5	153.42	1
C29	4AcC=O	168.92	1
C30	4AcC=O	168.92	1
C31	AAcC=O	169.56	1
C32	AAcC=O	169.56	1
C27	GAcC=O	170.91	1
C28	GAcC=O	170.91	1

Solvent: acetone
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.48	4
C2	AcMe	20.48	4
C3	AcMe	20.61	4
C4	AcMe	20.61	4
C5	AcMe	20.94	4
C6	AcMe	20.94	4
C37	BB	55.38	1
C38	CB	55.38	1
C7	AOMe	56.26	1
C8	DOMe	56.26	1
C9	BOMe	56.39	1
C10	BOMe	56.39	1
C11	COMe	56.39	1
C12	COMe	56.39	1
C25	AG	63.27	1
C26	DG	63.27	1
C23	BG	72.60	1
C24	CG	72.60	1
C51	AA	75.04	1
C52	DA	75.04	1
C47	AB	81.30	1
C48	DB	81.30	1
C49	BA	86.52	1
C50	CA	86.52	1
C19	B2	103.71	1
C21	C2	103.71	1
C20	B6	103.71	1
C22	C6	103.71	1
C17	A2	112.20	1
C18	D2	112.20	1
C13	A6	120.03	1
C14	D6	120.03	1
C15	A5	123.25	1
C16	D5	123.25	1
C53	B4	135.47	1
C54	C4	135.47	1
C33	A1	137.15	1
C34	D1	137.15	1
C35	B1	138.96	1
C36	C1	138.96	1
C39	A4	140.54	1
C40	D4	140.54	1
C41	A3	152.01	1
C42	D3	152.01	1
C43	B3	154.05	1
C45	C3	154.05	1
C44	B5	154.05	1
C46	C5	154.05	1
C29	4AcC=O	168.92	1
C30	4AcC=O	168.92	1
C31	AAcC=O	169.90	1
C32	AAcC=O	169.90	1
C27	GAcC=O	170.65	1
C28	GAcC=O	170.65	1
H131	BB	3.10	1
H132	CB	3.10	1
H96	OMe	3.80	4
H97	OMe	3.80	4
H95	OMe	3.80	4
H99	OMe	3.80	4
H98	OMe	3.80	4
H100	OMe	3.80	4
H101	OMe	3.82	4
H103	OMe	3.82	4
H102	OMe	3.82	4
H104	OMe	3.82	4
H105	OMe	3.82	4
H106	OMe	3.82	4
H107	OMe	3.82	4
H109	OMe	3.82	4
H108	OMe	3.82	4
H112	OMe	3.82	4
H111	OMe	3.82	4
H110	OMe	3.82	4
H123	BG1	3.91	1
H125	BG1	3.91	1
H127	AG2	4.16	1
H129	AG2	4.16	1
H124	BG2	4.25	1
H126	BG2	4.25	1
H128	AG2	4.40	1
H130	AG2	4.40	1
H133	AB	4.68	1
H134	AB	4.68	1
H135	BA	4.72	1
H136	CA	4.72	1
H137	AA	6.06	1
H138	DA	6.06	1
H119	B2	6.69	1
H120	B6	6.69	1
H121	C2	6.69	1
H122	C6	6.69	1
H113	A6	6.96	1
H114	A6	6.96	1
H115	A5	7.02	1
H116	A5	7.02	1
H117	A2	7.15	1
H118	A2	7.15	1

Solvent: DMSO
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.27	4
C2	AcMe	20.27	4
C3	AcMe	20.27	4
C4	AcMe	20.27	4
C5	AcMe	20.61	4
C6	AcMe	20.61	4
C37	BB	53.65	1
C38	CB	53.65	1
C7	AOMe	55.63	1
C8	DOMe	55.63	1
C9	BOMe	55.73	1
C10	BOMe	55.73	1
C11	COMe	55.73	1
C12	COMe	55.73	1
C25	AG	62.02	1
C26	DG	62.02	1
C23	BG	71.24	1
C24	CG	71.24	1
C51	AA	73.64	1
C52	DA	73.64	1
C47	AB	79.83	1
C48	DB	79.83	1
C49	BA	84.93	1
C50	CA	84.93	1
C19	B2	102.69	1
C21	C2	102.69	1
C20	B6	102.69	1
C22	C6	102.69	1
C17	A2	110.85	1
C18	D2	118.72	1
C13	A6	110.85	1
C14	D6	118.72	1
C15	A5	122.43	1
C16	D5	122.43	1
C53	B4	133.51	1
C54	C4	133.51	1
C33	A1	135.61	1
C34	D1	135.61	1
C35	B1	137.50	1
C36	C1	137.50	1
C39	A4	138.79	1
C40	D4	138.79	1
C41	A3	150.46	1
C42	D3	150.46	1
C43	B3	152.46	1
C45	C3	152.46	1
C44	B5	152.46	1
C46	C5	152.46	1
C29	4AcC=O	168.35	1
C30	4AcC=O	168.35	1
C31	AAcC=O	169.24	1
C32	AAcC=O	169.24	1
C27	GAcC=O	169.87	1
C28	GAcC=O	169.87	1