S-b-G-b1-G (C40 H46 O17)

S-b-G-b1-G bmse010160 - Data

bmse010160 Data

Entry STAR file: bmse010160.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: 798.78304

This is of the category: Trimers

Concentration: 140 mg/ml (Source: Sally Ralph)

Spectrometer: Bruker WM - 250 MHz

Solvent: CDCl3
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	GAcMe	20.19	4
C2	GAcMe	20.39	4
C4	AAcMe	20.52	4
C5	AAcMe	20.56	4
C3	4AcMe	20.73	4
C6	4AcMe	20.76	4
C30	BB	49.86	1
C7	OMe	55.59	4
C8	OMe	55.67	4
C9	OMe	55.97	4
C10	OMe	55.97	4
C20	AG	62.37	1
C19	BG	64.04	1
C39	AA	73.74	1
C38	BA	74.82	1
C37	AB	79.64	1
C17	A2	104.20	1
C18	A6	104.20	1
C16	B2	111.11	1
C15	C2	112.95	1
C14	B5	118.27	1
C12	B6	119.26	1
C11	C6	120.99	1
C13	C5	122.25	1
C40	A4	128.50	1
C28	B1	133.19	1
C29	A1	134.81	1
C27	C1	136.11	1
C31	C4	138.85	1
C32	B4	146.81	1
C34	B3	150.44	1
C33	C3	150.59	1
C35	A3	151.84	1
C36	A5	151.84	1
C26	A4AcC=O	168.23	1
C23	C4AcC=O	168.61	1
C21	AAcC=O	169.27	4
C25	AAcC=O	169.50	4
C22	GAcC=O	170.42	4
C24	GAcC=O	170.50	4

Solvent: acetone
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	GAcMe	20.25	4
C2	GAcMe	20.49	4
C4	AAcMe	20.63	4
C5	AAcMe	20.68	4
C3	4AcMe	20.87	1
C6	4AcMe	20.87	1
C30	BB	50.93	1
C7	OMe	56.22	4
C8	OMe	56.22	4
C9	OMe	56.51	4
C10	OMe	56.51	4
C20	AG	63.07	1
C19	BG	65.02	1
C39	AA	74.77	1
C38	BA	75.66	1
C37	AB	79.97	1
C17	A2	105.11	1
C18	A6	105.11	1
C16	B2	112.37	1
C15	C2	114.30	1
C14	B5	118.61	1
C12	B6	120.13	1
C11	C6	122.06	1
C13	C5	123.12	1
C40	A4	129.52	1
C28	B1	134.59	1
C29	A1	136.05	1
C27	C1	137.79	1
C31	C4	139.98	1
C32	B4	147.93	1
C34	B3	151.43	1
C33	C3	151.80	1
C35	A3	153.01	1
C36	A5	153.01	1
C26	A4AcC=O	168.49	1
C23	C4AcC=O	168.98	1
C21	AAcC=O	169.93	1
C25	AAcC=O	169.93	1
C22	GAcC=O	170.74	4
C24	GAcC=O	170.77	4
H60	AcMe	1.89	4
H59	AcMe	1.89	4
H58	AcMe	1.89	4
H62	AcMe	1.90	4
H61	AcMe	1.90	4
H63	AcMe	1.90	4
H65	AcMe	2.04	4
H64	AcMe	2.04	4
H66	AcMe	2.04	4
H68	AcMe	2.17	4
H67	AcMe	2.17	4
H69	AcMe	2.17	4
H71	AcMe	2.18	4
H70	AcMe	2.18	4
H72	AcMe	2.18	4
H74	AcMe	2.18	4
H73	AcMe	2.18	4
H75	AcMe	2.18	4
H100	BB	3.46	1
H77	OMe	3.69	4
H78	OMe	3.69	4
H76	OMe	3.69	4
H81	OMe	3.72	4
H79	OMe	3.72	4
H80	OMe	3.72	4
H82	OMe	3.75	4
H84	OMe	3.75	4
H83	OMe	3.75	4
H86	OMe	3.76	4
H87	OMe	3.76	4
H85	OMe	3.76	4
H96	BG1	4.22	1
H98	AG1	4.31	1
H97	BG2	4.36	1
H99	AG2	4.38	1
H101	AB	4.82	1
H103	AA	5.99	1
H102	BA	6.08	1
H94	A2	6.80	1
H95	A6	6.80	1
H92	C2	6.97	1

Solvent: DMSO
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	GAcMe	19.99	4
C2	GAcMe	20.24	4
C4	AAcMe	20.30	4
C5	AAcMe	20.38	4
C3	4AcMe	20.50	1
C6	4AcMe	20.50	1
C30	BB	49.21	1
C7	OMe	55.54	4
C8	OMe	55.59	4
C9	OMe	55.87	4
C10	OMe	55.87	4
C20	AG	61.95	1
C19	BG	64.07	1
C39	AA	73.39	1
C38	BA	74.62	1
C37	AB	78.10	1
C17	A2	104.04	1
C18	A6	104.04	1
C16	B2	111.22	1
C15	C2	113.27	1
C14	B5	116.86	1
C12	B6	119.06	1
C11	C6	120.84	1
C13	C5	122.10	1
C40	A4	127.83	1
C28	B1	133.00	1
C29	A1	134.76	1
C27	C1	136.85	1
C31	C4	138.27	1
C32	B4	146.40	1
C34	B3	149.76	1
C33	C3	150.26	1
C35	A3	151.47	1
C36	A5	151.47	1
C26	A4AcC=O	167.81	1
C23	C4AcC=O	168.27	1
C21	AAcC=O	169.07	4
C25	AAcC=O	169.12	4
C22	GAcC=O	169.89	1
C24	GAcC=O	169.89	1