Lignin_cw_compound_289 (C40 H48 O14)

bmse010196 Data

Entry STAR file: bmse010196.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: 752.80072

This is of the category: Trimers

Concentration: Saturated (Source: Forest Products Laboratory)

Spectrometer: Bruker WM - 250 MHz

Solvent: CDCl3
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	G	9.79	4
C2	G	9.85	4
C3	G	9.90	4
C8	C4AcMe	20.21	1
C7	B4AcMe	20.32	1
C5	AAAcMe	21.12	1
C6	CAAcMe	21.16	1
C4	BAAcMe	21.22	1
C13	B	28.94	4
C14	B	29.21	4
C12	BB	29.46	1
C9	OMe	56.00	4
C10	OMe	56.00	4
C11	OMe	56.07	4
C31	A	76.83	4
C32	A	76.88	4
C33	A	76.88	4
C19	C2	103.60	1
C20	C6	105.82	1
C18	A2	110.40	1
C17	B2	110.70	1
C15	B6	120.30	1
C16	A6	120.78	1
C40	C4	128.02	1
C30	A5	130.86	1
C29	B5	131.77	1
C39	A4	136.95	1
C26	B1	137.84	1
C27	A1	138.16	1
C28	C1	138.16	1
C38	B4	140.05	1
C37	C5	150.42	1
C35	A3	151.11	1
C34	B3	152.20	1
C36	C3	152.20	1
C25	C4AcC=O	167.92	1
C24	B4AcC=O	168.77	1
C22	AAAcC=O	170.30	1
C23	CAAcC=O	170.40	1
C21	BAAcC=O	170.40	1
H58	G	0.72	4
H60	G	0.72	4
H59	G	0.72	4
H61	G	0.79	4
H62	G	0.79	4
H63	G	0.79	4
H79	BG	0.89	1
H80	BG	0.89	1
H81	BG	0.89	1
H90	B	1.72	1
H91	B	1.72	1
H92	B	1.72	1
H93	B	1.72	1
H88	BB	1.86	1
H89	BB	1.86	1
H71	AcMeCA	1.99	1
H70	AcMeCA	1.99	1
H72	AcMeCA	1.99	1
H69	AcMeAA	2.07	1
H68	AcMeAA	2.07	1
H67	AcMeAA	2.07	1
H65	AcMeBA	2.10	1
H64	AcMeBA	2.10	1
H66	AcMeBA	2.10	1
H75	AcMeB4	2.16	1
H74	AcMeB4	2.16	1
H73	AcMeB4	2.16	1
H77	AcMeC4	2.21	1
H76	AcMeC4	2.21	1
H78	AcMeC4	2.21	1
H79	OMe	3.71	4
H80	OMe	3.71	4
H81	OMe	3.71	4
H83	OMe	3.74	4
H84	OMe	3.74	4
H82	OMe	3.74	4
H86	OMe	3.79	4
H87	OMe	3.79	4
H85	OMe	3.79	4
H92	CA	5.45	1
H93	CA	5.45	1
H90	AA	5.54	1
H91	AA	5.54	1
H88	BA	5.63	1
H89	BA	5.63	1
H99	C6	6.13	1
H98	C2	6.46	1
H94	B6	6.82	1
H95	A6	6.76	1
H97	A2	6.81	1
H96	B2	6.87	1

Solvent: acetone
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	G	10.19	1
C2	G	10.19	1
C3	G	10.19	1
C8	C4AcMe	20.18	1
C7	B4AcMe	20.18	1
C5	AAAcMe	20.46	1
C6	CAAcMe	21.25	1
C4	BAAcMe	21.36	1
C13	B	29.77	4
C14	B	29.97	4
C12	BB	30.18	1
C9	OMe	56.38	4
C10	OMe	56.38	4
C11	OMe	56.65	4
C31	A	77.28	1
C32	A	77.28	1
C33	A	77.28	1
C19	C2	104.30	1
C20	C6	106.11	1
C18	A2	110.99	1
C17	B2	111.63	1
C15	B6	119.42	1
C16	A6	120.81	1
C40	C4	128.90	1
C30	A5	131.83	1
C29	B5	133.47	1
C39	A4	137.91	1
C26	B1	139.40	1
C27	A1	139.65	1
C28	C1	139.65	1
C38	B4	140.78	1
C37	C5	151.59	1
C35	A3	152.36	1
C34	B3	153.33	1
C36	C3	153.33	1
C25	C4AcC=O	167.62	1
C24	B4AcC=O	169.09	1
C22	AAAcC=O	169.09	1
C23	CAAcC=O	170.37	1
C21	BAAcC=O	170.50	1
H58	G	0.78	4
H60	G	0.78	4
H59	G	0.78	4
H61	G	0.82	4
H62	G	0.82	4
H63	G	0.82	4
H79	BG	0.91	1
H80	BG	0.91	1
H81	BG	0.91	1
H90	AB	1.73	1
H91	AB	1.73	1
H92	CB	1.73	1
H93	CB	1.73	1
H88	BB	1.88	1
H89	BB	1.88	1
H71	AcMeCA	1.95	1
H70	AcMeCA	1.95	1
H72	AcMeCA	1.95	1
H69	AcMeAA	2.04	1
H68	AcMeAA	2.04	1
H67	AcMeAA	2.04	1
H65	AcMeBA	2.05	1
H64	AcMeBA	2.05	1
H66	AcMeBA	2.05	1
H75	AcMeB4	2.10	1
H74	AcMeB4	2.10	1
H73	AcMeB4	2.10	1
H77	AcMeC4	2.16	1
H76	AcMeC4	2.16	1
H78	AcMeC4	2.16	1
H79	OMe	3.73	4
H80	OMe	3.73	4
H81	OMe	3.73	4
H83	OMe	3.76	4
H84	OMe	3.76	4
H82	OMe	3.76	4
H86	OMe	3.81	4
H87	OMe	3.81	4
H85	OMe	3.81	4
H92	CA	5.46	1
H93	CA	5.46	1
H90	AA	5.55	1
H91	AA	5.55	1
H88	BA	5.65	1
H89	BA	5.65	1
H99	C6	6.20	1
H98	C2	6.64	1
H94	B6	6.81	1
H95	A6	6.83	1
H97	A2	6.99	1
H96	B2	7.13	1

Solvent: DMSO
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	G	9.57	1
C2	G	9.57	1
C3	G	9.57	1
C8	C4AcMe	19.77	1
C7	B4AcMe	19.88	1
C5	AAAcMe	20.59	1
C6	CAAcMe	20.68	1
C4	BAAcMe	20.80	1
C13	B	28.50	4
C14	B	28.68	4
C12	BB	28.84	1
C9	OMe	55.89	1
C10	OMe	55.89	1
C11	OMe	55.89	1
C31	A	75.94	1
C32	A	75.94	1
C33	A	75.94	1
C19	C2	103.38	1
C20	C6	106.53	1
C18	A2	110.12	1
C17	B2	110.88	1
C15	B6	119.39	1
C16	A6	119.64	1
C40	C4	127.11	1
C30	A5	130.23	1
C29	B5	130.83	1
C39	A4	136.20	1
C26	B1	138.03	1
C27	A1	138.31	1
C28	C1	138.50	1
C38	B4	138.96	1
C37	C5	149.99	1
C35	A3	150.84	1
C34	B3	151.80	1
C36	C3	151.80	1
C25	C4AcC=O	167.29	1
C24	B4AcC=O	168.23	1
C22	AAAcC=O	169.71	1
C23	CAAcC=O	169.71	1
C21	BAAcC=O	169.71	1
H58	G	0.71	4
H60	G	0.71	4
H59	G	0.71	4
H61	G	0.78	4
H62	G	0.78	4
H63	G	0.78	4
H79	BG	0.86	1
H80	BG	0.86	1
H81	BG	0.86	1
H90	B	1.67	1
H91	B	1.67	1
H92	B	1.67	1
H93	B	1.67	1
H88	BB	1.84	1
H89	BB	1.84	1
H71	AcMeCA	1.92	1
H70	AcMeCA	1.92	1
H72	AcMeCA	1.92	1
H77	AcMeC4	2.15	1
H76	AcMeC4	2.15	1
H78	AcMeC4	2.15	1
H79	OMe	3.67	4
H80	OMe	3.67	4
H81	OMe	3.67	4
H83	OMe	3.72	4
H84	OMe	3.72	4
H82	OMe	3.72	4
H86	OMe	3.76	4
H87	OMe	3.76	4
H85	OMe	3.76	4
H92	CA	5.42	1
H93	CA	5.42	1
H90	AA	5.49	1
H91	AA	5.49	1
H88	BA	5.61	1
H89	BA	5.61	1
H99	C6	6.03	1
H98	C2	6.62	1
H94	B6	6.70	1
H95	A6	6.70	1
H97	A2	6.99	1
H96	B2	7.13	1