Lignin_cw_compound_2073 (C34 H36 O13)

bmse010325 Data

Entry STAR file: bmse010325.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: 652.64184

This is of the category: More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid

Concentration: Saturated (Source: Stephane Quideau)

Spectrometer: Bruker DRX - 360 MHz

Solvent: CDCl3
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.36	4
C3	AcMe	21.02	4
C2	AAcMe	21.02	1
C4	OMe	55.89	4
C5	OMe	55.89	4
C6	OMe	56.13	4
C7	OMe	56.13	4
C19	G	64.01	1
C32	A	75.63	1
C30	B	80.86	1
C17	A2	104.10	1
C18	A6	104.10	1
C9	B2	105.09	1
C10	B6	105.09	1
C16	CB	117.75	1
C14	C3	122.09	1
C15	C5	122.09	1
C8	B1	123.74	1
C34	A4	128.57	1
C11	C2	129.19	1
C12	C6	129.19	1
C23	C1	131.92	1
C33	B4	135.42	1
C24	A1	136.56	1
C13	CA	143.86	1
C28	A3	151.94	1
C29	A5	151.94	1
C25	C4	152.10	1
C26	B3	153.14	1
C27	B5	153.14	1
C31	CG	166.24	1
C20	AcC=O	168.45	4
C21	AcC=O	169.05	4
C22	AcC=O	169.68	4

Solvent: acetone
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.23	4
C3	AcMe	20.95	4
C2	AAcMe	20.95	1
C4	OMe	56.35	4
C5	OMe	56.35	4
C6	OMe	56.49	4
C7	OMe	56.49	4
C19	G	64.66	1
C32	A	76.79	1
C30	B	81.83	1
C17	A2	104.92	1
C18	A6	104.92	1
C9	B2	106.22	1
C10	B6	106.22	1
C16	CB	118.88	1
C14	C3	123.20	1
C15	C5	123.20	1
C8	B1	124.47	1
C34	A4	129.54	1
C11	C2	130.22	1
C12	C6	130.22	1
C23	C1	132.90	1
C33	B4	136.76	1
C24	A1	137.85	1
C13	CA	144.48	1
C28	A3	153.07	1
C29	A5	153.07	1
C25	C4	153.46	1
C26	B3	154.19	1
C27	B5	154.19	1
C31	CG	166.62	1
C20	AcC=O	168.46	4
C21	AcC=O	169.45	4
C22	AcC=O	169.93	4
H51	AAcMe	1.97	1
H53	AAcMe	1.97	1
H52	AAcMe	1.97	1
H49	AcMe	2.02	4
H50	AcMe	2.02	4
H48	AcMe	2.02	4
H54	AcMe	2.27	4
H56	AcMe	2.27	4
H55	AcMe	2.27	4
H57	OMe	3.78	4
H59	OMe	3.78	4
H58	OMe	3.78	4
H61	OMe	3.78	4
H60	OMe	3.78	4
H62	OMe	3.78	4
H65	OMe	3.79	4
H64	OMe	3.79	4
H63	OMe	3.79	4
H68	OMe	3.79	4
H67	OMe	3.79	4
H66	OMe	3.79	4
H80	G1	4.07	1
H81	G2	4.41	1
H82	B	4.68	1
H83	A	6.18	1
H77	CB	6.56	1
H70	B2	6.66	1
H71	B6	6.66	1
H78	A2	6.86	1
H79	A6	6.86	1
H69	B1	6.99	1
H75	C3	7.19	1
H76	C5	7.19	1
H74	CA	7.55	1
H72	C2	7.72	1
H73	C6	7.72	1

Solvent: DMSO
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.15	4
C3	AcMe	20.75	4
C2	AAcMe	20.88	1
C4	OMe	55.80	4
C5	OMe	55.80	4
C6	OMe	56.01	4
C7	OMe	56.01	4
C19	G	63.72	1
C32	A	75.97	1
C30	B	80.62	1
C17	A2	103.89	1
C18	A6	103.89	1
C9	B2	105.29	1
C10	B6	105.29	1
C16	CB	117.82	1
C14	C3	122.43	1
C15	C5	122.43	1
C8	B1	123.68	1
C34	A4	127.74	1
C11	C2	129.68	1
C12	C6	129.68	1
C23	C1	131.66	1
C33	B4	135.61	1
C24	A1	136.15	1
C13	CA	143.76	1
C28	A3	151.55	1
C29	A5	151.55	1
C25	C4	152.09	1
C26	B3	152.69	1
C27	B5	152.69	1
C31	CG	165.86	1
C20	AcC=O	168.06	4
C21	AcC=O	169.06	4
C22	AcC=O	169.44	4