S-b(t)-G-b(e)-S5 (C40 H48 O17)

S-b(t)-G-b(e)-S5 bmse010173 - Data

bmse010173 Data

Entry STAR file: bmse010173.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
C6	A4AcMe	20.48	1
C2	GAcMe	20.75	4
C3	GAcMe	20.84	4
C4	AAcMe	21.08	4
C5	AAcMe	21.14	4
C1	CA	21.90	1
C7	OMe	55.97	4
C8	OMe	55.97	4
C9	OMe	55.97	4
C10	OMe	56.28	4
C11	OMe	56.28	4
C20	BG	62.82	1
C19	AG	63.09	1
C37	BA	74.33	1
C38	AA	74.48	1
C35	AB	80.20	1
C36	BB	80.84	1
C17	A2	104.16	1
C18	A6	104.16	1
C14	C2	106.09	1
C15	C6	106.09	1
C16	B2	111.59	1
C13	B5	118.00	1
C12	B6	119.52	1
C39	A4	128.90	1
C27	B1	132.33	1
C40	C4	132.90	1
C21	C1	134.14	1
C28	A1	134.78	1
C29	B4	147.69	1
C30	B3	150.46	1
C33	A3	152.26	1
C34	A5	152.26	1
C31	C3	152.98	1
C32	C5	152.98	1
C26	A4AcC=O	168.52	1
C24	AAcC=O	169.75	4
C25	AAcC=O	169.79	4
C22	GAcC=O	170.62	4
C23	GAcC=O	170.91	4

Solvent: acetone
Atom ID	Author Nomenclature	Value	Ambiguity Code
C6	A4AcMe	20.24	1
C2	GAcMe	20.64	1
C3	GAcMe	20.64	1
C4	AAcMe	20.96	1
C5	AAcMe	20.96	1
C1	CA	21.77	1
C8	OMe	56.28	4
C9	OMe	56.28	4
C10	OMe	56.28	4
C11	OMe	56.28	4
C7	OMe	56.55	4
C20	BG	63.35	1
C19	AG	63.63	1
C37	BA	75.22	1
C38	AA	75.68	1
C35	AB	80.65	1
C36	BB	81.16	1
C17	A2	104.97	1
C18	A6	104.97	1
C14	C2	106.92	1
C15	C6	106.92	1
C16	B2	112.49	1
C13	B5	118.39	1
C12	B6	120.29	1
C39	A4	129.69	1
C27	B1	132.98	1
C40	C4	134.16	1
C21	C1	134.48	1
C28	A1	136.15	1
C29	B4	148.70	1
C30	B3	151.38	1
C33	A3	153.20	1
C34	A5	153.20	1
C31	C3	153.88	1
C32	C5	153.88	1
C26	A4AcC=O	168.45	1
C24	AAcC=O	169.96	4
C25	AAcC=O	170.01	4
C22	GAcC=O	170.70	1
C23	GAcC=O	170.70	1
H63	GAcMe	1.88	4
H61	GAcMe	1.88	4
H62	GAcMe	1.88	4
H65	GAcMe	1.97	4
H66	GAcMe	1.97	4
H64	GAcMe	1.97	4
H68	AAcMe	2.01	4
H69	AAcMe	2.01	4
H67	AAcMe	2.01	4
H72	AAcMe	2.12	4
H71	AAcMe	2.12	4
H70	AAcMe	2.12	4
H73	A4AcMe	2.21	1
H75	A4AcMe	2.21	1
H74	A4AcMe	2.21	1
H59	CA	2.27	1
H58	CA	2.27	1
H60	CA	2.27	1
H77	OMe	3.77	4
H78	OMe	3.77	4
H76	OMe	3.77	4
H81	OMe	3.80	4
H79	OMe	3.80	4
H80	OMe	3.80	4
H84	OMe	3.80	4
H82	OMe	3.80	4
H83	OMe	3.80	4
H87	OMe	3.84	4
H86	OMe	3.84	4
H85	OMe	3.84	4
H90	OMe	3.84	4
H89	OMe	3.84	4
H88	OMe	3.84	4
H98	AG1	4.05	1
H100	BG1	4.13	1
H99	AG2	4.26	1
H101	BG2	4.39	1
H103	BB	4.65	1
H102	AB	4.81	1
H104	BA	6.01	1
H105	AA	6.08	1
H93	C2	6.48	1
H94	C6	6.48	1
H96	A2	6.85	1
H97	A6	6.85	1
H91	B6	6.90	1
H92	B5	7.02	1
H95	B2	7.06	1

Solvent: DMSO
Atom ID	Author Nomenclature	Value	Ambiguity Code
C6	A4AcMe	20.05	1
C2	GAcMe	20.35	1
C3	GAcMe	20.35	1
C4	AAcMe	20.62	1
C5	AAcMe	20.62	1
C1	CA	21.35	1
C7	OMe	55.61	4
C8	OMe	55.61	4
C9	OMe	55.61	4
C10	OMe	55.98	4
C11	OMe	55.98	4
C20	BG	62.12	1
C19	AG	62.46	1
C37	BA	73.76	1
C38	AA	74.59	1
C35	AB	78.96	1
C36	BB	79.94	1
C17	A2	103.97	1
C18	A6	103.97	1
C14	C2	105.87	1
C15	C6	105.87	1
C16	B2	110.87	1
C13	B5	116.75	1
C12	B6	118.89	1
C39	A4	127.84	1
C27	B1	131.07	1
C40	C4	132.16	1
C21	C1	133.32	1
C28	A1	134.92	1
C29	B4	147.19	1
C30	B3	149.68	1
C33	A3	151.58	1
C34	A5	151.58	1
C31	C3	152.34	1
C32	C5	152.34	1
C26	A4AcC=O	167.91	1
C24	AAcC=O	169.26	4
C25	AAcC=O	169.33	4
C22	GAcC=O	169.94	1
C23	GAcC=O	169.94	1