G-b-S-b-S (C40 H48 O17)

G-b-S-b-S bmse010165 - Data

bmse010165 Data

Entry STAR file: bmse010165.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: 800.79892

This is of the category: Trimers

Concentration: 60 mg/ml (Source: Sally Ralph)

Spectrometer: Bruker WM - 250 MHz

Solvent: CDCl3
Atom ID	Author Nomenclature	Value	Ambiguity Code
C4	A4AcMe	20.85	1
C2	GAcMe	20.67	4
C3	GAcMe	20.73	4
C5	AAcMe	21.08	1
C6	AAcMe	21.08	1
C1	CA	21.85	1
C10	BOMe	55.99	1
C11	BOMe	55.99	1
C8	COMe	55.99	1
C9	COMe	55.99	1
C7	AOMe	56.07	1
C19	AG	62.76	1
C20	BG	63.74	1
C37	AA	74.06	1
C38	BA	75.99	1
C35	AB	80.89	1
C36	BB	80.89	1
C17	B2	104.44	1
C18	B6	104.44	1
C14	C2	106.05	1
C15	C6	106.05	1
C16	A2	111.60	1
C12	A6	119.23	1
C13	A5	122.42	1
C21	C1	133.37	1
C28	B1	133.74	1
C39	C4	134.40	1
C40	B4	135.22	1
C27	A1	136.15	1
C29	A4	139.50	1
C30	A3	150.85	1
C31	C3	152.65	1
C32	C5	152.65	1
C33	B3	153.06	1
C34	B5	153.06	1
C24	A4AcC=O	168.89	1
C25	AAcC=O	169.55	4
C26	AAcC=O	169.85	4
C22	GAcC=O	170.54	4
C23	GAcC=O	170.88	4

Solvent: acetone
Atom ID	Author Nomenclature	Value	Ambiguity Code
C4	A4AcMe	20.48	1
C2	GAcMe	20.59	4
C3	GAcMe	20.74	4
C5	AAcMe	20.93	4
C6	AAcMe	21.02	4
C1	CA	21.74	1
C10	BOMe	56.32	1
C11	BOMe	56.32	1
C8	COMe	56.45	1
C9	COMe	56.45	1
C7	AOMe	56.86	1
C19	AG	63.39	1
C20	BG	64.30	1
C37	AA	75.15	1
C38	BA	76.75	1
C35	AB	81.45	1
C36	BB	81.76	1
C17	B2	105.27	1
C18	B6	105.27	1
C14	C2	106.99	1
C15	C6	106.99	1
C16	A2	112.30	1
C12	A6	120.02	1
C13	A5	123.30	1
C21	C1	134.17	1
C28	B1	134.36	1
C39	C4	135.56	1
C40	B4	136.33	1
C27	A1	137.10	1
C29	A4	140.57	1
C30	A3	152.05	1
C31	C3	153.67	1
C32	C5	153.67	1
C33	B3	153.91	1
C34	B5	153.91	1
C24	A4AcC=O	168.96	1
C25	AAcC=O	169.90	4
C26	AAcC=O	169.95	4
C22	GAcC=O	170.69	1
C23	GAcC=O	170.69	1
H61	GAcMe	1.84	4
H62	GAcMe	1.84	4
H63	GAcMe	1.84	4
H71	AAcMe	1.93	4
H72	AAcMe	1.93	4
H70	AAcMe	1.93	4
H65	GAcMe	2.00	4
H66	GAcMe	2.00	4
H64	GAcMe	2.00	4
H75	AAcMe	2.11	4
H73	AAcMe	2.11	4
H74	AAcMe	2.11	4
H68	A4AcMe	2.21	1
H67	A4AcMe	2.21	1
H67	A4AcMe	2.21	1
H58	CA	2.28	1
H60	CA	2.28	1
H59	CA	2.28	1
H76	OMe	3.77	4
H77	OMe	3.77	4
H78	OMe	3.77	4
H79	OMe	3.79	4
H80	OMe	3.79	4
H81	OMe	3.79	4
H83	OMe	3.79	4
H82	OMe	3.79	4
H84	OMe	3.79	4
H87	OMe	3.81	4
H86	OMe	3.81	4
H85	OMe	3.81	4
H90	OMe	3.81	4
H89	OMe	3.81	4
H88	OMe	3.81	4
H100	BG1	3.83	1
H98	AG1	4.16	1
H101	BG2	4.22	1
H99	AG2	4.40	1
H103	BB	4.52	1
H102	AB	4.70	1
H104	AA	6.06	1
H105	BA	6.06	1
H93	C2	6.49	1
H94	C6	6.49	1
H96	B2	6.74	1
H97	B6	6.74	1
H92	A5	7.00	1
H91	A6	7.00	1
H95	A2	7.16	1

Solvent: DMSO
Atom ID	Author Nomenclature	Value	Ambiguity Code
C4	A4AcMe	20.27	1
C2	GAcMe	20.35	4
C3	GAcMe	20.48	4
C5	AAcMe	20.67	4
C6	AAcMe	20.73	4
C1	CA	21.37	1
C10	BOMe	55.71	1
C11	BOMe	55.71	1
C8	COMe	55.71	1
C9	COMe	55.71	1
C7	AOMe	55.85	1
C19	AG	62.25	1
C20	BG	63.20	1
C37	AA	73.83	1
C38	BA	75.77	1
C35	AB	80.00	1
C36	BB	80.50	1
C17	B2	104.01	1
C18	B6	104.01	1
C14	C2	105.89	1
C15	C6	105.89	1
C16	A2	111.04	1
C12	A6	118.85	1
C13	A5	122.57	1
C21	C1	133.02	1
C28	B1	133.02	1
C39	C4	133.79	1
C40	B4	134.35	1
C27	A1	135.67	1
C29	A4	138.92	1
C30	A3	150.59	1
C31	C3	152.13	1
C32	C5	152.13	1
C33	B3	152.43	1
C34	B5	152.43	1
C24	A4AcC=O	168.49	1
C25	AAcC=O	169.29	4
C26	AAcC=O	169.38	4
C22	GAcC=O	169.99	1
C23	GAcC=O	169.99	1