S-b-S-r-S (acetate) (C41 H48 O17)

bmse010126 Data

Entry STAR file: bmse010126.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: 812.80962

This is of the category: Trimers

Concentration: 30 mg/ml (Source: Susana Luque)

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	20.86	4
C4	AcMe	21.16	4
C28	BB	54.39	1
C27	CB	54.52	1
C5	OMe	56.17	4
C6	OMe	56.17	4
C7	OMe	56.23	4
C8	OMe	56.23	4
C9	OMe	56.29	4
C10	OMe	56.29	4
C19	G	62.81	1
C17	CG	72.07	1
C18	BG	72.19	1
C38	A	74.25	1
C35	B	80.78	1
C37	BA	85.82	1
C36	CA	85.98	1
C11	C2	102.30	1
C12	C6	102.30	1
C13	B2	102.84	1
C14	B6	102.84	1
C15	A2	104.07	1
C16	A6	104.07	1
C24	C1	128.05	1
C40	A4	128.51	1
C41	B4	134.67	1
C26	A1	135.66	1
C25	B1	137.27	1
C39	C4	139.74	1
C31	A3	151.92	1
C32	A5	151.92	1
C29	C3	152.34	1
C30	C5	152.34	1
C33	B3	153.35	1
C34	B5	153.35	1
C20	AcC=O	168.63	4
C21	AcC=O	168.85	4
C22	AcC=O	169.53	4
C23	AcC=O	170.94	4

Solvent: acetone
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.26	4
C2	AcMe	20.26	4
C3	AcMe	20.63	4
C4	AcMe	20.94	4
C28	BB	55.33	1
C27	CB	55.44	1
C5	OMe	56.38	4
C6	OMe	56.38	4
C7	OMe	56.46	4
C8	OMe	56.46	4
C9	OMe	56.46	4
C10	OMe	56.46	4
C19	G	63.41	1
C17	CG	72.66	1
C18	BG	72.66	1
C38	A	75.33	1
C35	B	81.29	1
C37	BA	86.45	1
C36	CA	86.56	1
C11	C2	103.23	1
C12	C6	103.23	1
C13	B2	103.71	1
C14	B6	103.71	1
C15	A2	104.68	1
C16	A6	104.68	1
C24	C1	128.85	1
C40	A4	129.34	1
C41	B4	135.61	1
C26	A1	136.65	1
C25	B1	138.83	1
C39	C4	141.45	1
C31	A3	152.95	1
C32	A5	152.95	1
C29	C3	153.22	1
C30	C5	153.22	1
C33	B3	153.98	1
C34	B5	153.98	1
C20	AcC=O	168.48	4
C21	AcC=O	168.58	4
C22	AcC=O	169.91	4
C23	AcC=O	170.76	4
H102	BB	3.11	1
H101	CB	3.11	1
H105	BA	4.73	1
H104	CA	4.76	1
H106	A	6.05	1
H89	2	6.70	4
H90	6	6.70	4
H91	2	6.76	4
H92	6	6.76	4
H94	2	6.76	4
H95	6	6.76	4

Solvent: DMSO
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.06	4
C2	AcMe	20.06	4
C3	AcMe	20.29	4
C4	AcMe	20.63	4
C28	BB	53.61	1
C27	CB	53.85	1
C5	OMe	55.72	4
C6	OMe	55.72	4
C7	OMe	55.87	4
C8	OMe	55.87	4
C9	OMe	55.87	4
C10	OMe	55.87	4
C19	G	62.16	1
C17	CG	71.31	1
C18	BG	71.31	1
C38	A	73.92	1
C35	B	79.76	1
C37	BA	84.85	1
C36	CA	85.00	1
C11	C2	102.36	1
C12	C6	102.36	1
C13	B2	102.70	1
C14	B6	102.70	1
C15	A2	103.30	1
C16	A6	103.30	1
C24	C1	126.98	1
C40	A4	127.45	1
C41	B4	133.69	1
C26	A1	135.21	1
C25	B1	137.38	1
C39	C4	140.08	1
C31	A3	151.38	1
C32	A5	151.38	1
C29	C3	151.58	1
C30	C5	151.58	1
C33	B3	152.41	1
C34	B5	152.41	1
C20	AcC=O	167.91	4
C21	AcC=O	168.02	4
C22	AcC=O	169.26	4
C23	AcC=O	169.89	4