G-b-G-c-CA (acetate) (C40 H44 O15)

bmse010143 Data

Entry STAR file: bmse010143.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: 764.76836

This is of the category: Trimers

Concentration: Saturated (Source: Sally Ralph)

Spectrometer: Bruker WM - 250 MHz

Solvent: CDCl3
Atom ID	Author Nomenclature	Value	Ambiguity Code
C4	A4AcMe	20.63	1
C5	AAAcMe	20.74	1
C2	BGAcMe	20.79	1
C1	CGAcMe	20.96	1
C3	AGAcMe	21.00	1
C31	BB	50.37	1
C6	OMe	55.88	4
C7	OMe	55.91	4
C8	OMe	56.00	4
C21	G	62.45	1
C15	CG	65.18	1
C20	BG	65.29	1
C39	A	73.66	1
C37	B	80.25	1
C38	BA	88.23	1
C18	B2	110.28	1
C17	C2	110.60	1
C19	A2	111.88	1
C16	C6	115.31	1
C11	B6	118.69	1
C14	B5	119.18	1
C12	A6	119.60	1
C9	CB	121.24	1
C13	A5	122.59	1
C30	C5	127.49	1
C27	C1	130.60	1
C10	CA	134.30	1
C29	A1	135.30	1
C28	B1	135.80	1
C32	A4	139.75	1
C36	C3	144.41	1
C33	B4	147.19	1
C40	C4	148.20	1
C35	B3	150.96	1
C34	A3	151.19	1
C25	A4C=O	168.80	1
C26	AAC=O	169.49	1
C22	CGC=O	170.74	1
C23	BGC=O	170.76	1
C24	AGC=O	170.88	1

Solvent: acetone
Atom ID	Author Nomenclature	Value	Ambiguity Code
C4	A4AcMe	20.45	1
C5	AAAcMe	20.60	1
C2	BGAcMe	20.68	1
C1	CGAcMe	20.80	1
C3	AGAcMe	20.86	1
C31	BB	51.24	1
C6	OMe	56.28	1
C7	OMe	56.28	1
C8	OMe	56.28	1
C21	G	63.04	1
C15	CG	65.49	1
C20	BG	65.95	1
C39	A	74.48	1
C37	B	80.30	1
C38	BA	88.54	1
C18	B2	111.50	1
C17	C2	112.17	1
C19	A2	112.71	1
C16	C6	116.33	1
C11	B6	119.14	1
C14	B5	119.41	1
C12	A6	120.45	1
C9	CB	122.23	1
C13	A5	123.33	1
C30	C5	129.01	1
C27	C1	131.53	1
C10	CA	134.71	1
C29	A1	136.60	1
C28	B1	137.06	1
C32	A4	140.78	1
C36	C3	145.39	1
C33	B4	148.14	1
C40	C4	149.31	1
C35	B3	151.95	1
C34	A3	152.08	1
C25	A4C=O	168.92	1
C26	AAC=O	169.89	1
C22	CGC=O	170.77	1
C23	BGC=O	170.95	1
C24	AGC=O	170.95	1
H56	CGAcMe	1.93	1
H57	CGAcMe	1.93	1
H58	CGAcMe	1.93	1
H62	AGAcMe	2.04	1
H63	AGAcMe	2.04	1
H64	AGAcMe	2.04	1
H59	BGAcMe	2.04	1
H60	BGAcMe	2.04	1
H61	BGAcMe	2.04	1
H68	AAAcMe	2.06	1
H69	AAAcMe	2.06	1
H70	AAAcMe	2.06	1
H65	A4AcMe	2.21	1
H66	A4AcMe	2.21	1
H67	A4AcMe	2.21	1
H31	BB	3.75	1
H71	AOMe	3.81	1
H72	AOMe	3.81	1
H73	AOMe	3.81	1
H74	BOMe	3.81	1
H75	BOMe	3.81	1
H76	BOMe	3.81	1
H77	COMe	3.89	1
H78	COMe	3.89	1
H79	COMe	3.89	1
H94	AG1	4.22	1
H95	AG2	4.36	1
H92	BG1	4.32	1
H93	BG2	4.43	1
H86	CG	4.65	1
H87	CG	4.65	1
H97	B	4.86	1
H98	BA	5.55	1
H99	A	6.05	1
H80	CB	6.23	1
H81	CA	6.64	1
H82	B6	6.91	1
H85	B5	7.00	1
H90	B2	7.07	1
H91	A2	7.23	1

Solvent: DMSO
Atom ID	Author Nomenclature	Value	Ambiguity Code
C4	A4AcMe	20.32	1
C5	AAAcMe	20.40	1
C2	BGAcMe	20.51	1
C1	CGAcMe	20.62	1
C3	AGAcMe	20.70	1
C31	BB	49.34	1
C6	OMe	55.71	1
C7	OMe	55.71	1
C8	OMe	55.71	1
C21	G	61.85	1
C15	CG	64.49	1
C20	BG	64.76	1
C39	A	73.01	1
C37	B	78.30	1
C38	BA	87.17	1
C18	B2	110.74	1
C17	C2	110.93	1
C19	A2	111.62	1
C16	C6	115.26	1
C11	B6	117.49	1
C14	B5	118.30	1
C12	A6	119.33	1
C9	CB	121.34	1
C13	A5	122.50	1
C30	C5	127.89	1
C27	C1	130.04	1
C10	CA	133.49	1
C29	A1	135.05	1
C28	B1	135.26	1
C32	A4	139.06	1
C36	C3	143.84	1
C33	B4	146.54	1
C40	C4	147.53	1
C35	B3	150.16	1
C34	A3	150.54	1
C25	A4C=O	168.43	1
C26	AAC=O	169.26	1
C22	CGC=O	170.04	1
C23	BGC=O	170.15	1
C24	AGC=O	170.28	1