G-b-S-c-CA (acetate) (C41 H46 O16)

bmse010109 Data

Entry STAR file: bmse010109.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: 794.79434

This is of the category: Trimers

Concentration: 16 mg/ml (Source: Larry L. Landucci)

Spectrometer: Bruker WM - 250 MHz

Solvent: CDCl3
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.68	4
C2	AcMe	20.78	4
C3	AcMe	20.85	4
C4	AcMe	21.07	4
C5	AcMe	21.07	4
C31	BB	50.51	1
C6	OMe	55.96	4
C7	OMe	56.10	4
C8	OMe	56.10	4
C9	OMe	56.10	4
C21	G	62.64	1
C14	CG	65.19	1
C20	BG	65.33	1
C39	A	74.00	1
C37	B	80.95	1
C38	BA	88.55	1
C18	B2	103.08	1
C19	B6	103.08	1
C16	C2	110.72	1
C17	A2	111.50	1
C15	C6	115.33	1
C12	A6	119.18	1
C10	CB	121.37	1
C13	A5	122.44	1
C30	C5	127.52	1
C27	C1	130.74	1
C11	CA	134.28	1
C41	B4	135.16	1
C28	A1	136.12	1
C29	B1	136.62	1
C32	A4	139.51	1
C34	C3	144.46	1
C40	C4	148.19	1
C33	A3	150.86	1
C35	B3	153.38	1
C36	B5	153.38	1
C22	AcC=O	168.88	4
C23	AcC=O	169.50	4
C24	AcC=O	170.71	4
C25	AcC=O	170.85	4
C26	AcC=O	170.85	4

Solvent: acetone
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.49	4
C2	AcMe	20.61	4
C3	AcMe	20.77	4
C4	AcMe	20.82	4
C5	AcMe	20.93	4
C31	BB	51.32	1
C6	OMe	56.28	4
C7	OMe	56.45	4
C8	OMe	56.45	4
C9	OMe	56.51	4
C21	G	63.29	1
C14	CG	65.51	1
C20	BG	65.96	1
C39	A	75.03	1
C37	B	81.37	1
C38	BA	88.86	1
C18	B2	103.94	1
C19	B6	103.94	1
C16	C2	112.19	1
C17	A2	112.30	1
C15	C6	116.33	1
C12	A6	120.01	1
C10	CB	122.30	1
C13	A5	123.29	1
C30	C5	129.08	1
C27	C1	131.60	1
C11	CA	134.70	1
C41	B4	136.15	1
C28	A1	137.09	1
C29	B1	138.02	1
C32	A4	140.56	1
C34	C3	145.41	1
C40	C4	149.31	1
C33	A3	152.03	1
C35	B3	154.19	1
C36	B5	154.19	1
C22	AcC=O	168.97	4
C23	AcC=O	169.95	4
C24	AcC=O	170.70	4
C25	AcC=O	170.79	4
C26	AcC=O	170.98	4
H98	G1	4.16	1
H89	CG	4.65	1
H90	CG	4.65	1
H103	A	6.06	1
H101	B	4.73	1
H102	BA	5.54	1
H94	B2	6.76	1
H95	B6	6.76	1
H92	C2	7.14	1
H85	CB	6.24	1
H86	CA	6.64	1

Solvent: DMSO
Atom ID	Author Nomenclature	Value	Ambiguity Code
C1	AcMe	20.33	4
C2	AcMe	20.31	4
C3	AcMe	20.55	4
C4	AcMe	20.67	4
C5	AcMe	20.71	4
C31	BB	49.37	1
C6	OMe	55.73	4
C7	OMe	55.82	4
C8	OMe	55.82	4
C9	OMe	55.82	4
C21	G	62.06	1
C14	CG	64.51	1
C20	BG	64.76	1
C39	A	73.68	1
C37	B	79.94	1
C38	BA	87.60	1
C18	B2	103.13	1
C19	B6	103.13	1
C16	C2	111.07	1
C17	A2	111.07	1
C15	C6	115.24	1
C12	A6	118.79	1
C10	CB	121.41	1
C13	A5	122.54	1
C30	C5	127.99	1
C27	C1	130.13	1
C11	CA	133.48	1
C41	B4	134.30	1
C28	A1	135.63	1
C29	B1	136.41	1
C32	A4	138.89	1
C34	C3	143.89	1
C40	C4	147.55	1
C33	A3	150.57	1
C35	B3	152.65	1
C36	B5	152.65	1
C22	AcC=O	168.44	4
C23	AcC=O	169.32	4
C24	AcC=O	169.94	4
C25	AcC=O	170.12	4
C26	AcC=O	170.25	4