S-b-S-b-SA (acetate) (C45 H54 O20)

bmse010120 Data

Entry STAR file: bmse010120.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: 914.89826

This is of the category: Trimers

Concentration: Saturated (Source: Larry L. Landucci)

Spectrometer: Bruker WM - 250 MHz

Solvent: CDCl3
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.53	4
C2	AcMe	20.53	4
C3	AcMe	20.85	4
C4	AcMe	20.85	4
C5	AcMe	21.15	4
C6	AcMe	21.15	4
C7	OMe	56.12	4
C8	OMe	56.12	4
C9	OMe	56.26	4
C10	OMe	56.26	4
C11	OMe	56.26	4
C12	OMe	56.26	4
C23	G	62.88	1
C22	BG	62.88	1
C15	CG	65.00	1
C41	A	74.35	1
C42	BA	74.50	1
C40	B	80.89	1
C39	BB	80.89	1
C18	A2	103.81	1
C19	A6	103.81	1
C20	B2	104.10	1
C21	B6	104.10	1
C16	C2	104.33	1
C17	C6	104.33	1
C13	CB	123.04	1
C43	A4	128.54	1
C30	C1	132.45	1
C32	B1	133.24	1
C14	CA	134.12	1
C44	C4	135.40	1
C31	A1	135.63	1
C45	B4	135.81	1
C35	A3	151.96	1
C36	A5	151.96	1
C37	B3	153.08	1
C38	B5	153.08	1
C33	C3	153.29	1
C34	C5	153.29	1
C29	A4AcC=O	168.68	1
C24	AcC=O	169.52	4
C25	AcC=O	169.66	4
C26	AcC=O	170.79	4
C27	AcC=O	170.94	4
C28	AcC=O	170.94	4

Solvent: Acetone-d6
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.26	4
C2	AcMe	20.26	4
C3	AcMe	20.67	4
C4	AcMe	20.80	4
C5	AcMe	20.95	4
C6	AcMe	20.95	4
C7	OMe	56.46	1
C8	OMe	56.46	1
C9	OMe	56.46	1
C10	OMe	56.46	1
C11	OMe	56.46	1
C12	OMe	56.46	1
C23	G	63.44	1
C22	BG	63.44	1
C15	CG	65.26	1
C41	A	75.43	1
C42	BA	75.43	1
C40	B	81.42	1
C39	BB	81.56	1
C18	A2	104.67	1
C19	A6	104.67	1
C20	B2	104.67	1
C21	B6	104.67	1
C16	C2	104.96	1
C17	C6	104.96	1
C13	CB	124.09	1
C43	A4	129.36	1
C30	C1	133.25	1
C32	B1	134.06	1
C14	CA	134.38	1
C44	C4	136.54	1
C31	A1	136.60	1
C45	B4	136.64	1
C35	A3	153.01	1
C36	A5	153.01	1
C37	B3	153.88	1
C38	B5	153.88	1
C33	C3	154.16	1
C34	C5	154.16	1
C29	A4AcC=O	168.50	1
C24	AcC=O	169.95	4
C25	AcC=O	169.95	4
C26	AcC=O	170.67	4
C27	AcC=O	170.67	4
C28	AcC=O	170.67	4
H112	AG2	4.14	4
H114	BG2	4.14	4
H113	AG1	4.40	4
H115	BG1	4.40	4
H104	CG	4.70	1
H105	CG	4.70	1
H118	AA	6.06	4
H119	BA	6.03	4
H102	CB	6.33	1

Solvent: DMSO-d6
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.04	4
C2	AcMe	20.04	4
C3	AcMe	20.21	4
C4	AcMe	20.30	4
C5	AcMe	20.61	4
C6	AcMe	20.61	4
C7	OMe	55.72	4
C8	OMe	55.72	4
C9	OMe	55.72	4
C10	OMe	55.72	4
C11	OMe	55.85	4
C12	OMe	55.85	4
C23	G	62.22	1
C22	BG	62.22	1
C15	CG	64.16	1
C41	A	73.97	1
C42	BA	73.97	1
C40	B	79.89	1
C39	BB	79.89	1
C18	A2	103.35	1
C19	A6	103.35	1
C20	B2	103.35	1
C21	B6	103.35	1
C16	C2	103.53	1
C17	C6	103.53	1
C13	CB	123.29	1
C43	A4	127.48	1
C30	C1	131.80	1
C32	B1	132.46	1
C14	CA	132.95	1
C44	C4	134.25	1
C31	A1	134.45	1
C45	B4	135.16	1
C35	A3	151.40	1
C36	A5	151.40	1
C37	B3	152.29	1
C38	B5	152.29	1
C33	C3	152.54	1
C34	C5	152.54	1
C29	A4AcC=O	167.89	1
C24	AcC=O	169.23	4
C25	AcC=O	169.23	4
C26	AcC=O	169.83	4
C27	AcC=O	169.83	4
C28	AcC=O	169.98	4