G-b-S-r-S (acetate) (C40 H46 O16)

bmse010111 Data

Entry STAR file: bmse010111.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: 782.78364

This is of the category: Trimers

Concentration: 80 mg/ml (Source: Larry L. Landucci)

Spectrometer: Bruker WM - 250 MHz

Solvent: CDCl3
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.32	4
C2	AcMe	20.51	4
C3	AcMe	20.63	4
C4	AcMe	20.93	4
C28	BB	54.16	1
C27	CB	54.33	1
C5	OMe	55.79	4
C6	OMe	55.96	4
C7	OMe	55.96	4
C8	OMe	56.09	4
C9	OMe	56.09	4
C19	G	62.50	1
C18	BG	71.87	1
C17	CG	71.98	1
C38	A	73.82	1
C35	B	80.62	1
C37	BA	85.63	1
C36	CA	85.77	1
C13	C2	102.12	1
C14	C6	102.12	1
C15	B2	102.64	1
C16	B6	102.64	1
C12	A2	111.37	1
C10	A6	119.09	1
C11	A5	122.26	1
C39	C4	127.87	1
C40	B4	134.41	1
C24	A1	135.97	1
C26	B1	137.13	1
C29	A4	139.35	1
C25	C1	139.58	1
C30	A3	150.68	1
C31	C3	152.16	1
C32	C5	152.16	1
C33	B3	153.19	1
C34	B5	153.19	1
C20	AcC=O	168.64	4
C21	AcC=O	168.72	4
C22	AcC=O	169.36	4
C23	AcC=O	170.70	4

Solvent: acetone
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.24	4
C2	AcMe	20.48	4
C3	AcMe	20.61	4
C4	AcMe	20.94	4
C28	BB	55.33	1
C27	CB	55.43	1
C5	OMe	56.26	4
C6	OMe	56.38	4
C7	OMe	56.38	4
C8	OMe	56.46	4
C9	OMe	56.46	4
C19	G	63.29	1
C18	BG	72.65	1
C17	CG	72.65	1
C38	A	75.05	1
C35	B	81.28	1
C37	BA	86.45	1
C36	CA	86.54	1
C13	C2	103.23	1
C14	C6	103.23	1
C15	B2	103.73	1
C16	B6	103.73	1
C12	A2	112.21	1
C10	A6	120.04	1
C11	A5	123.26	1
C39	C4	128.85	1
C40	B4	135.48	1
C24	A1	137.12	1
C26	B1	138.89	1
C29	A4	140.54	1
C25	C1	141.44	1
C30	A3	152.00	1
C31	C3	153.21	1
C32	C5	153.21	1
C33	B3	154.04	1
C34	B5	154.04	1
C20	AcC=O	168.61	4
C21	AcC=O	168.94	4
C22	AcC=O	169.92	4
C23	AcC=O	170.67	4
H93	BG1	3.90	1
H91	CG1	3.90	1
H95	G1	4.18	1
H94	BG2	4.27	1
H92	CG2	4.39	1
H96	G2	4.39	1
H101	BA	4.72	1
H100	CA	4.76	1
H102	A	6.05	1
H89	B2	6.68	1
H90	B6	6.68	1
H87	C2	6.74	1
H88	C6	6.74	1
H84	A6	6.96	1
H86	A2	7.14	1
H85	A5	7.01	1

Solvent: DMSO
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.11	4
C2	AcMe	20.31	4
C3	AcMe	20.31	4
C4	AcMe	20.66	4
C28	BB	53.67	1
C27	CB	53.81	1
C5	OMe	55.69	4
C6	OMe	55.78	4
C7	OMe	55.78	4
C8	OMe	55.94	4
C9	OMe	55.94	4
C19	G	62.10	1
C18	BG	71.36	1
C17	CG	71.36	1
C38	A	73.72	1
C35	B	79.86	1
C37	BA	84.92	1
C36	CA	85.06	1
C13	C2	102.44	1
C14	C6	102.44	1
C15	B2	102.80	1
C16	B6	102.80	1
C12	A2	110.95	1
C10	A6	118.80	1
C11	A5	122.49	1
C39	C4	127.06	1
C40	B4	133.63	1
C24	A1	135.71	1
C26	B1	137.53	1
C29	A4	138.86	1
C25	C1	140.14	1
C30	A3	150.53	1
C31	C3	151.64	1
C32	C5	151.64	1
C33	B3	152.54	1
C34	B5	152.54	1
C20	AcC=O	168.08	4
C21	AcC=O	168.41	4
C22	AcC=O	169.31	4
C23	AcC=O	169.94	4